Topological Index

Entalpi Dipole
kode Entropi
Log Log_P ovality LUMO HOMO (Hartree/ Moment
senyawa (Kcal/mol)
Patikel) (Debye)
2a 1,52 0.181 3.39 1.506 -0.112 -0.202 -1575.34 175.608 9.616
2b 8,65 0.937 3.817 1.569 -0.111 -0.202 -1575.34 186.057 10.008
2c 7,04 0.847 3.817 1.564 -0.109 -0.2 -1575.34 183.534 9.724
2d 3,54 0.549 4.187 1.499 -0.123 -0.213 -2415.95 176.127 5.628
2e 3,38 0.528 4.187 1.599 -0.125 -0.215 -2415.95 178.895 4.76
2f 0,19 -0.721 4.187 1.552 -0.124 -0.213 -2415.95 178.28 8.213
2g 20,76 1.317 2.748 1.529 -0.106 -0.197 -1725.69 187.626 12.503
2i 22,37 1.349 2.748 1.575 -0.107 -0.197 -1725.68 188.945 7.947
2j 21,32 1.328 3.604 1.639 -0.106 -0.196 -1804.24 204.68 8.357
2k 3,72 0.57 3.265 1.533 -0.12 -0.21 -1695.22 172.238 8.443
2l 2,15 0.332 4.534 1.559 -0.122 -0.212 -6638.74 183.067 8.193
2m 19,37 1.287 2.732 1.568 -0.137 -0.226 -1905.61 192.013 4.658
2n 24,65 1.391 2.943 1.524 -0.113 -0.204 -1496.78 162.907 9.093
3a 13,8 1.139 5.627 1.633 -0.09 -0.187 -1845.47 214.049 3.845
3b 12,85 1.108 6.058 1.663 -0.09 -0.188 -1806.2 213.535 5.175
3c 8,27 0.917 6.058 1.659 -0.089 -0.186 -1806.2 209.421 5.518
3d 11,69 1.067 6.428 1.654 -0.104 -0.202 -2646.81 207.245 5.756
3e 9,6 0.982 6.428 1.648 -0.103 -0.2 -2646.81 206.662 2.339
3f 11,45 1.058 5.506 1.63 -0.099 -0.196 -1926.08 201.122 2.212
3g 14,45 0.116 4.989 1.627 -0.085 -0.182 -1956.55 217.977 7.059
Connoly Connoly molekular
Etotal Connoly
MR massa Exsolube molecular topological babalon index wiener index
(Kcal/Mol) accesible area
area area indeks
-1575.75 11.644 392.481 315.418 624.139 337.572 15191 856029 2061
-1575.75 11.644 392.481 318.643 652.712 354.145 15507 873167 2103
-1575.75 11.644 392.481 318.113 654.616 352.676 15828 889891 2145
-2416.78 11.7 433.311 309.849 618.246 331.972 14159 856029 2061
-2415.28 11.7 433.311 311.653 645.406 346.749 14343 873167 2103
-2415.28 11.7 433.311 312.14 644.801 345.512 14527 889891 2145
-1726.11 11.95 424.479 331.715 650.426 354.453 17569 1172658 2470
-1726.1 11.95 424.479 329.101 674.509 363.294 18703 1253682 2646
-1804.72 12.878 452.533 363.578 746.984 403.854 23163 1737874 3239
-1695.56 10.747 400.091 288.448 611.99 323.667 14527 889891 2145
-6639.08 12.27 522.211 324.148 660.359 355.943 14527 889891 2145
-1905.97 11.939 454.421 322.177 654.677 356.477 20171 1636812 3045
-1497.13 10.716 468.579 281.516 600.601 316.67 12665 621539 1728
-1846 14.51 364.443 393.351 764.017 423.988 31392 2176872 4140
-1806.7 14.044 482.606 379.47 760.039 421.656 28593 1880243 3780
-1806.7 14.044 468.579 379.232 759.46 420.463 29005 1906105 3834
-2647.23 14.099 509.409 372.461 752.708 414.235 26925 1880243 3780
-2647.23 14.099 509.409 372.93 751.62 413.011 27169 1906105 3834
-1926.5 13.148 476.505 349.256 719.286 391.156 27169 1906105 3834
-1957.06 14.35 500.577 392.49 757.689 421.92 31591 2389158 4303
Model
1
2
3
4
5
6
7
8
Deskriptor yang digunakan
Model Summary
Model
1
2
3
4
5
6
7
a. Predictors: (Constant), WienerIndex, Etotal, Dipole, massa, LUMO, LogP, Ovality, ConnoluExsolubeArea, Entropi
HOMO, MR (Constant), WienerIndex, Etotal, Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, Entropi, Conno
b. Predictors:
MR
c. Predictors: (Constant), Etotal, Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, Entropi, ConnolyAccesibleA
d. Predictors: (Constant), Etotal, Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, Entropi, ConnolyAccesibleA
e. Predictors: (Constant), Etotal, Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, ConnolyAccesibleArea, Bab
f. Predictors: (Constant), Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, ConnolyAccesibleArea, Babalonind

g. Predictors: (Constant), Dipole, LUMO, LogP, Ovality, ConnolyAccesibleArea, Babalonindex, HOMO, MR
h. Predictors: (Constant), Dipole, LUMO, LogP, Ovality, ConnolyAccesibleArea, Babalonindex, HOMO
R R2 SE F hitung Ftabel df Fhit/Ftab q2
.952a .907 .317715 3.477 4.635768 14 0.75009 -2.69575
.949b .900 .299781 4.177 3.976363 13 1.050366 -1.16474
.944c .892 .289230 4.815 3.574676 12 1.346869 -0.48711
.941d .885 .278778 5.611 3.312951 11 1.693731 -0.19565
.934e
.873 .276937 6.165 3.13728 10 1.965212 0.212035
.926 f
.858 .277004 6.736 3.020383 9 2.230018 0.500458
.913g
.833 .286849 6.857 2.94799 8 2.325964 0.524959
.904h .816 .287874 7.627 2.913358 7 2.617864 0.516712
ANOVAa
Std. Error of
Adjusted R the Mean
R R Square Square Estimate Model df Square
.952a .907 .646 .317715 1 Regressio 14 .351
n
.949b .900 .685 .299781 Residual 5 .101
.944 c
.892 .707 .289230 Total 19
.941d
.885 .727 .278778 2 Regressio 13 .375
n
.934e .873 .731 .276937 Residual 6 .090
.926f .858 .731 .277004 Total 19
.913g .833 .711 .286849 3 Regressio 12 .403
n
.904h .816 .709 .287874 Residual 7 .084
cesibleArea, MolekularTopological, Babalonindex, Total 19
Area, MolekularTopological, Babalonindex, HOMO, 4 Regressio 11 .436

n
arTopological, Babalonindex, HOMO, MR Residual 8 .078
index, HOMO, MR Total 19
OMO, MR 5 Regressio 10 .473

n
MR Residual 9 .077
Total 5.419 19
6 Regressio 4.651 9 .517
n
Residual .767 10 .077
Total 5.419 19
7 Regressio 4.514 8 .564
n
Residual .905 11 .082
Total 5.419 19
8 Regressio 4.424 7 .632
n
Residual .994 12 .083
Total 5.419 19
a.
Dependent
Variable:
LogIC
b.
Predictors:
(Constant),
WienerInde
x, Etotal,
Dipole,
massa,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
Entropi,
ConnolyAcc
esibleArea,
MolekularTo
pological,
Babalonind
ex, HOMO,
MR
c.
Predictors:
(Constant),
WienerInde
x, Etotal,
Dipole,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
Entropi,
ConnolyAcc
esibleArea,
MolekularTo
pological,
Babalonind
ex, HOMO,
MR
d.
Predictors:
(Constant),
Etotal,
Dipole,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
Entropi,
ConnolyAcc
esibleArea,
MolekularTo
pological,
Babalonind
ex, HOMO,
MR
e.
Predictors:
(Constant),
Etotal,
Dipole,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
Entropi,
ConnolyAcc
esibleArea,
Babalonind
ex, HOMO,
MR
f.
Predictors:
(Constant),
Etotal,
Dipole,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
ConnolyAcc
esibleArea,
Babalonind
ex, HOMO,
MR
g.
Predictors:
(Constant),
Dipole,
LUMO,
LogP,
Ovality,
ConnoluExs
olubeArea,
ConnolyAcc
esibleArea,
Babalonind
ex, HOMO,
MR
h.
Predictors:
(Constant),
Dipole,
LUMO,
LogP,
Ovality,
ConnolyAcc
esibleArea,
Babalonind
ex, HOMO,
MR
i.
Predictors:
(Constant),
Dipole,
LUMO,
LogP,
Ovality,
ConnolyAcc
esibleArea,
Babalonind
ex, HOMO
F Sig.
3.477 .088b
4.177 .045c
4.815 .023d
5.611 .011e
6.165 .006f
6.736 .003g
6.857 .002h
7.627 .001i
kode
Log Log_P ovality LUMO HOMO
senyawa koefisien koefisien koefisien koefisien
2a 0.181 -76.233 3.39 -1.336 1.506 -15.487 -0.112 757.648 -0.202
2b 0.937 -75.974 3.817 -1.387 1.569 -15.481 -0.111 763.634 -0.202
2c 0.847 -76.717 3.817 -1.376 1.564 -15.870 -0.109 769.470 -0.2
2d 0.549 -85.846 4.187 -1.571 1.499 -3.366 -0.123 714.921 -0.213
2e 0.528 -87.482 4.187 -1.322 1.599 -2.579 -0.125 810.458 -0.215
2f -0.721 -57.370 4.187 -1.229 1.552 -14.328 -0.124 532.421 -0.213
2g 1.317 -66.786 2.748 -1.287 1.529 -17.159 -0.106 686.556 -0.197
2i 1.349 -78.814 2.748 -1.235 1.575 -15.602 -0.107 801.857 -0.197
2j 1.328 -69.540 3.604 -1.735 1.639 -7.810 -0.106 583.802 -0.196
2k 0.57 -77.233 3.265 -1.408 1.533 -15.949 -0.12 767.639 -0.21
2l 0.332 -78.245 4.534 -1.509 1.559 -17.221 -0.122 798.011 -0.212
2m 1.287 -71.968 2.732 -1.232 1.568 -15.553 -0.137 799.902 -0.226
2n 1.391 -72.735 2.943 -1.162 1.524 -13.735 -0.113 693.137 -0.204
3a 1.139 -75.824 5.627 -1.334 1.633 -15.417 -0.09 751.321 -0.187
3b 1.108 -83.396 6.058 -1.431 1.663 -18.085 -0.09 792.410 -0.188
3c 0.917 -90.483 6.058 -1.607 1.659 -24.032 -0.089 1041.076 -0.186
3d 1.067 -75.602 6.428 -1.369 1.654 -15.730 -0.104 760.701 -0.202
3e 0.982 -76.366 6.428 -1.366 1.648 -15.451 -0.103 764.261 -0.2
3f 1.058 -75.984 5.506 -1.350 1.63 -16.321 -0.099 794.530 -0.196
3g 1.16 -47.488 4.989 -.901 1.627 -6.656 -0.085 582.532 -0.182
Log_P ovality
3.39 1.506
3.817 1.569
3.817 1.564
4.187 1.499
4.187 1.599
4.187 1.552
2.748 1.529
2.748 1.575
3.604 1.639
3.265 1.533
4.534 1.559
2.732 1.568
2.943 1.524
5.627 1.633
6.058 1.663
6.058 1.659
6.428 1.654
6.428 1.648
5.506 1.63
4.989 1.627
C
Model
1 (Constant)
LogP
Ovality
HOMO
LUMO
Entropi
Dipole
Etotal
MR
massa
ConnoluExs
olubeArea
ConnolyAcc
esibleArea
MolekularTo
pological
Babalonind
ex
WienerInde
x
Coefficien
tsa
Model
1 (Constant)
LogP
Ovality
HOMO
LUMO
Entropi
Dipole
Etotal
MR
massa
ConnoluExs
olubeArea
ConnolyAcc
esibleArea
MolekularTo
pological
Babalonind
ex
WienerInde
x
Coefficien
tsa
Model
1 (Constant)
LogP
Ovality
HOMO
LUMO
Entropi
Dipole
Etotal
MR
massa
ConnoluExs
olubeArea
ConnolyAcc
esibleArea
MolekularTo
pological
Babalonind
ex
WienerInde
x
Coefficien
tsa
Model
1 (Constant)
LogP
Ovality
HOMO
LUMO
Entropi
Dipole
Etotal
MR
massa
ConnoluExs
olubeArea
ConnolyAcc
esibleArea
MolekularTo
pological
Babalonind
ex
WienerInde
x
Dipole Etotal
Entropi
Moment (Kcal/Mol MR
koefisien (Kcal/mol) koefisien (Debye) koefisien ) koefisien koefisien
-887.672 175.608 -.097 9.616 -.241 -1575.75 .000 11.644 -5.077
-881.183 186.057 -.082 10.008 -.247 -1575.751 .000 11.644 -4.463
-882.080 183.534 -.058 9.724 -.242 -1575.75 .000 11.644 -4.112
-829.910 176.127 -.081 5.628 -.134 -2416.781 .000 11.7 -3.598
-916.135 178.895 -.096 4.76 -.279 -2415.281 .000 11.7 -4.666
-620.154 178.28 -.030 8.213 -.157 -2415.281 ### 11.7 -2.167
-784.502 187.626 -.034 12.503 -.249 -1726.107 .000 11.95 -3.080
-924.966 188.945 -.074 7.947 -.237 -1726.1 .000 11.95 -4.783
-653.933 204.68 .043 8.357 -.159 -1804.721 ### 12.878 0.000
-879.866 172.238 -.056 8.443 -.246 -1695.556 .000 10.747 -3.992
-926.044 183.067 -.055 8.193 -.242 -6639.075 -.001 12.27 -5.280
-883.629 192.013 -.076 4.658 -.251 -1905.967 .000 11.939 -4.193
-805.127 162.907 -.037 9.093 -.235 -1497.134 .000 10.716 -4.991
-863.487 214.049 -.054 3.845 -.239 -1845.996 .000 14.51 -4.313
-925.526 213.535 -.029 5.175 -.278 -1806.695 .000 14.044 -4.890
-1133.929 209.421 -.028 5.518 -.305 -1806.695 .000 14.044 -3.063
-872.344 207.245 -.058 5.756 -.246 -2647.229 .000 14.099 -4.168
-877.165 206.662 -.058 2.339 -.237 -2647.229 .000 14.099 -4.125
-904.772 201.122 -.061 2.212 -.264 -1926.503 .000 13.148 -4.594
-599.679 217.977 .005 7.059 -.166 -1957.059 ### 14.35 -1.121
Dipole
Entropi Etotal Connoly Connoly
LUMO HOMO Moment MR massa
(Kcal/mol) (Kcal/Mol) Exsolube area accesible area
(Debye)
-0.112 -0.202 175.608 9.616 -1575.75 11.644 392.481 315.418 624.139
-0.111 -0.202 186.057 10.008 -1575.751 11.644 392.481 318.643 652.712
-0.109 -0.2 183.534 9.724 -1575.75 11.644 392.481 318.113 654.616
-0.123 -0.213 176.127 5.628 -2416.781 11.7 433.311 309.849 618.246
-0.125 -0.215 178.895 4.76 -2415.281 11.7 433.311 311.653 645.406
-0.124 -0.213 178.28 8.213 -2415.281 11.7 433.311 312.14 644.801
-0.106 -0.197 187.626 12.503 -1726.107 11.95 424.479 331.715 650.426
-0.107 -0.197 188.945 7.947 -1726.1 11.95 424.479 329.101 674.509
-0.106 -0.196 204.68 8.357 -1804.721 12.878 452.533 363.578 746.984
-0.12 -0.21 172.238 8.443 -1695.556 10.747 400.091 288.448 611.99
-0.122 -0.212 183.067 8.193 -6639.075 12.27 522.211 324.148 660.359
-0.137 -0.226 192.013 4.658 -1905.967 11.939 454.421 322.177 654.677
-0.113 -0.204 162.907 9.093 -1497.134 10.716 468.579 281.516 600.601
-0.09 -0.187 214.049 3.845 -1845.996 14.51 364.443 393.351 764.017
-0.09 -0.188 213.535 5.175 -1806.695 14.044 482.606 379.47 760.039
-0.089 -0.186 209.421 5.518 -1806.695 14.044 468.579 379.232 759.46
-0.104 -0.202 207.245 5.756 -2647.229 14.099 509.409 372.461 752.708
-0.103 -0.2 206.662 2.339 -2647.229 14.099 509.409 372.93 751.62
-0.099 -0.196 201.122 2.212 -1926.503 13.148 476.505 349.256 719.286
-0.085 -0.182 217.977 7.059 -1957.059 14.35 500.577 392.49 757.689
Coefficientsa Coefficientsa
Standardize
Unstandardized d Unstandardized
Coefficients Coefficients Coefficients
B Std. Error Beta t Sig. Model B
-76.233 14.419 -5.287 .006 1 (Constant) -75.974
-1.336 .280 -3.270 -4.765 .009 LogP -1.387

-15.487 7.163 -1.529 -2.162 .097 Ovality -15.481
757.648 153.945 20.473 4.922 .008 HOMO 763.634
-887.672 171.423 -19.268 -5.178 .007 LUMO -881.183
-.097 .056 -2.969 -1.739 .157 Entropi -.082
-.241 .066 -1.240 -3.635 .022 Dipole -.247
.000 .000 -.403 -1.522 .203 Etotal .000
-5.077 1.931 -12.100 -2.629 .058 MR -4.463
.004 .003 .319 1.109 .330 massa .003
.193 .082 12.735 2.350 .079 ConnoluExs .160
olubeArea
.042 .016 4.670 2.568 .062 ConnolyAcc .048

esibleArea
.000 .000 5.235 1.608 .183 MolekularTo .000

pological
-5.042E-06 .000 -5.315 -1.497 .209 Babalonind -3.913E-06

ex
-.001 .002 -1.560 -.404 .707 WienerInde -.001
x
Coefficientsa
Unstandardiz Standardize
ed d Unstandardized
Coefficients Coefficients t Sig. Coefficients
B Std. Error Beta Model B
-57.370 23.610 -2.430 .072 1 (Constant) -66.786
-1.229 .340 -3.983 -3.614 .022 LogP -1.287

-14.328 8.137 -1.947 -1.761 .153 Ovality -17.159
1
532.421 272.118 18.151 1.957 .122 HOMO 686.556

-620.154 301.831 -17.020 -2.055 .109 LUMO -784.502
-.030 .062 -1.193 -.477 .658 Entropi -.034
-.157 .106 -1.077 -1.483 .212 Dipole -.249
-5.277E-05 .000 -.149 -.288 .787 Etotal .000
-2.167 2.695 -6.746 -.804 .467 MR -3.080
.001 .004 .151 .353 .742 massa .001
.066 .108 5.666 .615 .572 ConnoluExs .085

olubeArea
.047 .018 6.955 2.652 .057 ConnolyAcc .056

esibleArea
.000 .000 3.381 .724 .509 MolekularTo .000

pological
-3.997E-06 .000 -5.513 -1.099 .333 Babalonind -1.800E-06

ex
.000 .003 -.685 -.112 .916 WienerInde -.003
x
Coefficientsa
ed d Unstandardized
-78.245 17.891 -4.373 .012 1 (Constant) -71.968
-1.509 .404 -3.686 -3.731 .020 LogP -1.232

-17.221 9.083 -1.771 -1.896 .131 Ovality -15.553
798.011 194.812 20.681 4.096 .015 HOMO 799.902
-926.044 222.618 -19.253 -4.160 .014 LUMO -883.629
-.055 .062 -1.680 -.878 .430 Entropi -.076
-.242 .082 -1.252 -2.973 .041 Dipole -.251
-.001 .001 -.706 -.750 .495 Etotal .000
-5.280 2.943 -12.533 -1.794 .147 MR -4.193
.003 .004 .244 .721 .511 massa .001
.163 .100 10.632 1.636 .177 ConnoluExs .146
olubeArea
.050 .019 5.572 2.556 .063 ConnolyAcc .052

esibleArea
.001 .001 8.771 .949 .397 MolekularTo 6.184E-05

pological
-4.650E-06 .000 -4.833 -1.044 .356 Babalonind -2.321E-06
ex
-.003 .004 -5.147 -.828 .454 WienerInde -.001
x
Coefficientsa
ed d Unstandardized
-90.483 5.624 -16.090 .000 1 (Constant) -75.602
-1.607 .107 -3.648 -15.003 .000 LogP -1.369

-24.032 2.871 -2.310 -8.370 .001 Ovality -15.730
1041.076 68.850 25.519 15.121 .000 HOMO 760.701
-1133.929 72.599 -22.373 -15.619 .000 LUMO -872.344
-.028 .019 -.818 -1.477 .214 Entropi -.058
-.305 .026 -1.537 -11.791 .000 Dipole -.246
.000 .000 -.435 -4.665 .010 Etotal .000
-3.063 .686 -6.823 -4.462 .011 MR -4.168
-.004 .001 -.296 -2.422 .073 massa .002
.084 .029 5.201 2.944 .042 ConnoluExs .142
olubeArea
.074 .007 7.747 10.828 .000 ConnolyAcc .048

esibleArea
.000 .000 -2.523 -1.840 .140 MolekularTo .000

pological
2.429E-06 .000 2.458 1.680 .168 Babalonind -3.437E-06

ex
-.003 .001 -5.436 -3.921 .017 WienerInde -.002
x
babalon
massa Exsolube accesible topologica
koefisien area koefisien area koefisien l indeks koefisien index
392.481 .004 315.418 .193 624.139 .042 15191 .000 856029
392.481 .003 318.643 .160 652.712 .048 15507 .000 873167
392.481 .002 318.113 .140 654.616 .049 15828 .000 889891
433.311 .000 309.849 .132 618.246 .037 14159 .000 856029
433.311 .002 311.653 .192 645.406 .027 14343 .000 873167
433.311 .001 312.14 .066 644.801 .047 14527 .000 889891
424.479 .001 331.715 .085 650.426 .056 17569 .000 1172658
424.479 .003 329.101 .164 674.509 .047 18703 .000 1253682
452.533 -.001 363.578 .006 746.984 .022 23163 .000 1737874
400.091 .002 288.448 .138 611.99 .049 14527 .000 889891
522.211 .003 324.148 .163 660.359 .050 14527 .001 889891
454.421 .001 322.177 .146 654.677 .052 20171 6.184E-05 1636812
468.579 .001 281.516 .182 600.601 .035 12665 .000 621539
364.443 .004 393.351 .148 764.017 .046 31392 .000 2176872
482.606 .006 379.47 .162 760.039 .048 28593 .001 1880243
468.579 -.004 379.232 .084 759.46 .074 29005 .000 1906105
509.409 .002 372.461 .142 752.708 .048 26925 .000 1880243
509.409 .002 372.93 .140 751.62 .048 27169 .000 1906105
476.505 .002 349.256 .154 719.286 .049 27169 .000 1906105
500.577 .001 392.49 .026 757.689 .026 31591 -6.232E-05 2389158
molekular
topological babalon index wiener index
indeks
15191 856029 2061
15507 873167 2103
15828 889891 2145
14159 856029 2061
14343 873167 2103
14527 889891 2145
17569 1172658 2470
18703 1253682 2646
23163 1737874 3239
14527 889891 2145
14527 889891 2145
20171 1636812 3045
12665 621539 1728
31392 2176872 4140
28593 1880243 3780
29005 1906105 3834
26925 1880243 3780
27169 1906105 3834
27169 1906105 3834
31591 2389158 4303
Standardize
Std. Error Beta t Sig. Model B Std. Error
17.805 -4.267 .013 1 (Constant) -76.717 18.540
.345 -3.301 -4.026 .016 LogP -1.376 .360

8.841 -1.565 -1.751 .155 Ovality -15.870 9.284
189.701 19.860 4.025 .016 HOMO 769.470 198.537
211.177 -18.395 -4.173 .014 LUMO -882.080 220.822
.074 -2.472 -1.115 .327 Entropi -.058 .067
.082 -1.211 -3.006 .040 Dipole -.242 .085
.000 -.416 -1.311 .260 Etotal .000 .000
2.338 -10.229 -1.909 .129 MR -4.112 2.369
.004 .244 .708 .518 massa .002 .004
.099 10.186 1.624 .180 ConnoluExs .140 .098
olubeArea
.020 5.207 2.432 .072 ConnolyAcc .049 .021

esibleArea
.000 3.793 1.021 .365 MolekularTo .000 .000

pological
.000 -3.973 -.965 .389 Babalonind -3.345E-06 .000

ex
.003 -1.798 -.384 .720 WienerInde -.002 .003
x
Standardize
22.687 -2.944 .042 1 (Constant) -78.814 20.669
.364 -3.009 -3.537 .024 LogP -1.235 .726

8.916 -1.724 -1.924 .127 Ovality -15.602 9.204
1
221.957 18.278 3.093 .036 HOMO 801.857 245.035

251.629 -16.698 -3.118 .036 LUMO -924.966 291.560
.071 -1.048 -.476 .659 Entropi -.074 .094
.081 -1.137 -3.063 .038 Dipole -.237 .087
.000 -.335 -1.014 .368 Etotal .000 .000
2.696 -7.288 -1.142 .317 MR -4.783 3.774
.004 .118 .332 .756 massa .003 .004
.122 5.611 .701 .522 ConnoluExs .164 .143

olubeArea
.022 6.248 2.577 .062 ConnolyAcc .047 .022

esibleArea
.000 4.347 1.113 .328 MolekularTo .000 .000

pological
.000 -1.908 -.399 .710 Babalonind -2.512E-06 .000

ex
.004 -5.119 -.869 .434 WienerInde -.002 .005
x
Standardize
21.885 -3.288 .030 1 (Constant) -72.735 19.015
.513 -2.869 -2.400 .074 LogP -1.162 .502

9.064 -1.604 -1.716 .161 Ovality -13.735 9.521
209.827 18.657 3.812 .019 HOMO 693.137 229.196
216.373 -16.086 -4.084 .015 LUMO -805.127 248.105
.078 -2.360 -.975 .385 Entropi -.037 .073
.087 -1.276 -2.889 .045 Dipole -.235 .083
.000 -.430 -1.264 .275 Etotal .000 .000
2.328 -9.891 -1.801 .146 MR -4.991 2.709
.006 .063 .131 .902 massa .001 .004
.096 9.504 1.516 .204 ConnoluExs .182 .117
olubeArea
.021 5.774 2.445 .071 ConnolyAcc .035 .031

esibleArea
.001 .792 .095 .929 MolekularTo .000 .000

pological
.000 -2.447 -.478 .658 Babalonind -5.893E-06 .000
ex
.003 -1.679 -.310 .772 WienerInde .001 .006
x
Standardize
22.971 -3.291 .030 1 (Constant) -76.366 18.486
.373 -3.042 -3.671 .021 LogP -1.366 .360

9.281 -1.531 -1.695 .165 Ovality -15.451 9.308
221.921 19.829 3.428 .027 HOMO 764.261 197.642
248.117 -18.298 -3.516 .025 LUMO -877.165 219.938
.066 -1.714 -.880 .429 Entropi -.058 .065
.103 -1.252 -2.397 .075 Dipole -.237 .087
.000 -.398 -1.163 .310 Etotal .000 .000
2.442 -9.304 -1.707 .163 MR -4.125 2.349
.005 .188 .514 .634 massa .002 .004
.099 8.925 1.434 .225 ConnoluExs .140 .097
olubeArea
.023 5.131 2.113 .102 ConnolyAcc .048 .021

esibleArea
.000 3.642 .858 .439 MolekularTo .000 .000

pological
.000 -3.505 -.817 .460 Babalonind -3.253E-06 .000

ex
.003 -2.533 -.539 .619 WienerInde -.002 .003
x
wiener
koefisien index koefisien y y' y-y' (y-y')2 ∑(y-y')2
-5.042E-06 2061 -.001 0.181 8.035E-01 -6.225E-01 3.875E-01
-3.913E-06 2103 -.001 0.937 6.383E-01 2.987E-01 8.925E-02
-3.345E-06 2145 -.002 0.847 8.609E-01 -1.388E-02 1.925E-04
-5.176E-06 2061 6.033E-05 0.549 -4.282E-01 9.772E-01 9.550E-01
-2.043E-06 2103 -.002 0.528 1.253E+00 -7.253E-01 5.260E-01
-3.997E-06 2145 .000 -0.721 -6.316E-02 -6.578E-01 4.328E-01
-1.800E-06 2470 -.003 1.317 8.298E-01 4.872E-01 2.374E-01
-2.512E-06 2646 -.002 1.349 1.128E+00 2.207E-01 4.870E-02
-6.912E-06 3239 .001 1.328 -7.759E-02 1.406E+00 1.976E+00
-3.406E-06 2145 -.002 0.57 4.809E-01 8.912E-02 7.942E-03
1.892E+01
-4.650E-06 2145 -.003 0.332 3.550E+00 -3.218E+00 1.036E+01
-2.321E-06 3045 -.001 1.287 5.117E-01 7.753E-01 6.010E-01
-5.893E-06 1728 .001 1.391 4.928E-01 8.982E-01 8.068E-01
-3.878E-06 4140 -.001 1.139 9.068E-01 2.322E-01 5.390E-02
-5.492E-06 3780 -.002 1.108 1.920E+00 -8.123E-01 6.598E-01
2.429E-06 3834 -.003 0.917 -2.606E-01 1.178E+00 1.387E+00
-3.437E-06 3780 -.002 1.067 1.009E+00 5.824E-02 3.392E-03
-3.253E-06 3834 -.002 0.982 8.773E-01 1.047E-01 1.096E-02
-3.681E-06 3834 -.001 1.058 1.388E+00 -3.303E-01 1.091E-01
5.449E-06 4303 -.005 1.16 1.684E+00 -5.240E-01 2.746E-01
Standardized
Coefficients Unstandardized Coefficients
Beta t Sig. Model B Std. Error
-4.138 .014 1 (Constant) -85.846 15.315
-3.271 -3.826 .019 LogP -1.571 .301

-1.599 -1.709 .163 Ovality -3.366 10.348
19.999 3.876 .018 HOMO 714.921 155.825
-18.382 -3.995 .016 LUMO -829.910 172.656
-1.745 -.873 .432 Entropi -.081 .052
-1.191 -2.834 .047 Dipole -.134 .092
-.386 -1.182 .303 Etotal .000 .000
-9.412 -1.736 .158 MR -3.598 1.848
.175 .501 .643 massa .000 .003
8.900 1.428 .226 ConnoluExsol .132 .075
ubeArea
5.363 2.373 .077 ConnolyAcces .037 .017

ibleArea
3.500 .907 .415 MolekularTopo .000 .000

logical
-3.398 -.802 .468 Babalonindex -5.176E-06 .000
-2.549 -.533 .622 WienerIndex 6.033E-05 .002
Standardized
-3.813 .019 1 (Constant) -69.540 17.241
-2.896 -1.700 .164 LogP -1.735 .353

-1.623 -1.695 .165 Ovality -7.810 10.650
1
21.434 3.272 .031 HOMO 583.802 165.009

-19.755 -3.172 .034 LUMO -653.933 171.521
-2.301 -.787 .475 Entropi .043 .047
-1.234 -2.713 .053 Dipole -.159 .078
-.458 -1.078 .342 Etotal -8.432E-05 .000
-11.359 -1.268 .274 massa -.001 .004
.219 .572 .598 ConnoluExsol .006 .033
ubeArea
10.819 1.151 .314 ConnolyAcces .022 .031
ibleArea
5.353 2.203 .092 MolekularTopo .000 .000

logical
4.503 .822 .457 Babalonindex -6.912E-06 .000
-2.679 -.450 .676 WienerIndex .001 .004
-4.032 -.512 .636
Standardized
-3.825 .019 1 (Constant) -75.824 19.381
-2.770 -2.318 .081 LogP -1.334 .460

-1.383 -1.443 .223 Ovality -15.417 9.580
18.577 3.024 .039 HOMO 751.321 229.094
-17.328 -3.245 .032 LUMO -863.487 250.529
-1.037 -.504 .641 Entropi -.054 .071
-1.211 -2.838 .047 Dipole -.239 .087
-.468 -1.360 .245 Etotal .000 .000
-11.244 -1.842 .139 MR -4.313 2.688
.096 .250 .815 massa .004 .011
11.107 1.560 .194 ConnoluExsol .148 .108
ubeArea
3.693 1.100 .333 ConnolyAcces .046 .027

ibleArea
1.605 .324 .762 MolekularTopo .000 .000

logical
-5.992 -1.010 .370 Babalonindex -3.878E-06 .000
2.255 .242 .820 WienerIndex -.001 .004
Standardized
-4.131 .014 1 (Constant) -75.984 17.848
-3.026 -3.794 .019 LogP -1.350 .348

-1.511 -1.660 .172 Ovality -16.321 8.883
19.821 3.867 .018 HOMO 794.530 195.035
-18.328 -3.988 .016 LUMO -904.772 215.417
-1.709 -.892 .423 Entropi -.061 .063
-1.106 -2.708 .054 Dipole -.264 .090
-.407 -1.209 .293 Etotal .000 .000
-9.175 -1.756 .154 MR -4.594 2.414
.168 .502 .642 massa .002 .004
8.733 1.449 .221 ConnoluExsol .154 .096
ubeArea
5.125 2.351 .078 ConnolyAcces .049 .020

ibleArea
3.756 .940 .400 MolekularTopo .000 .000

logical
-3.298 -.788 .475 Babalonindex -3.681E-06 .000
-2.784 -.578 .594 WienerIndex -.001 .003

yrata y-yrata (y-yrata)2 ∑(y-yrata)2 q2
0.8663 -0.6853 0.4696361
0.8141 0.1229 0.0151044
0.8141 0.0329 0.0010824
0.8141 -0.2651 0.070278
0.8141 -0.2861 0.0818532
0.8141 -1.5351 2.356532
0.8141 0.5029 0.2529084
0.8141 0.5349 0.286118
0.8141 0.5139 0.2640932
0.8141 -0.2441 0.0595848
5.1198675 -2.696E+00
0.8141 -0.4821 0.2324204
0.8141 0.4729 0.2236344
0.8141 0.5769 0.3328136
0.8141 0.3249 0.10556
0.8141 0.2939 0.0863772
0.8141 0.1029 0.0105884
0.8141 0.2529 0.0639584
0.8141 0.1679 0.0281904
0.8141 0.2439 0.0594872
0.8141 0.3459 0.1196468
cientsa Coefficientsa
Standardiz
Standardize ed
d Unstandardized Coefficient
Coefficients Coefficients s
Beta t Sig. Model B Std. Error Beta t
-5.605 .005 1 (Constant) -87.482 39.916 -2.192
-3.777 -5.227 .006 LogP -1.322 .398 -3.182 -3.318

-.317 -.325 .761 Ovality -2.579 44.525 -.263 -.058
18.153 4.588 .010 HOMO 810.458 238.586 20.410 3.397
-16.888 -4.807 .009 LUMO -916.135 245.698 -18.439 -3.729
-2.399 -1.562 .193 Entropi -.096 .138 -2.863 -.695
-.682 -1.452 .220 Dipole -.279 .147 -1.400 -1.889
-.549 -2.017 .114 Etotal .000 .000 -.451 -1.186
-8.305 -1.947 .123 MR -4.666 2.952 -10.785 -1.581
.039 .136 .899 massa .002 .005 .133 .337
8.389 1.768 .152 ConnoluEx .192 .195 12.212 .986
solubeAre
a
3.989 2.180 .095 ConnolyAc .027 .074 2.993 .370
cesibleAre
a
3.976 1.342 .251 MolekularT .000 .001 1.866 .284
opological
-5.276 -1.541 .198 Babalonind -2.043E-06 .000 -2.088 -.343

ex
.097 .024 .982 WienerInd -.002 .003 -2.578 -.549
ex
Standardiz
Standardize ed
-4.034 .010 1 (Constant) -77.233 18.819 -4.104
-4.213 -4.911 .004 LogP -1.408 .412 -3.312 -3.419

-.790 -.733 .496 Ovality -15.949 9.214 -1.579 -1.731
1
15.560 3.538 .017 HOMO 767.639 197.363 19.697 3.889

-13.904 -3.813 .012 LUMO -879.866 220.052 -18.141 -3.998
1.327 .921 .399 Entropi -.056 .067 -1.637 -.842
-.825 -2.038 .097 Dipole -.246 .090 -1.246 -2.743
-.179 -.629 .557 Etotal .000 .000 -.365 -.997
-.061 -.189 .857 MR -3.992 2.501 -8.769 -1.596
.378 .175 .868 massa .002 .004 .196 .545
2.420 .716 .506 ConnoluEx .138 .099 8.352 1.399

solubeAre
a
1.849 .499 .639 ConnolyAc .049 .020 5.211 2.421
cesibleAre
a
-7.276 -1.308 .248 MolekularT .000 .000 3.476 .908
opological
2.477 .409 .699 Babalonind -3.406E-06 .000 -3.479 -.827

ex
WienerInd -.002 .003 -2.635 -.552
ex
Standardiz
Standardize ed
-3.912 .017 1 (Constant) -83.396 12.954 -6.438
-3.130 -2.900 .044 LogP -1.431 .245 -3.274 -5.841

-1.544 -1.609 .183 Ovality -18.085 6.334 -1.740 -2.855
18.705 3.280 .031 HOMO 792.410 134.633 19.690 5.886
-17.324 -3.447 .026 LUMO -925.526 150.916 -18.660 -6.133
-1.571 -.766 .486 Entropi -.029 .046 -.836 -.626
-1.179 -2.729 .052 Dipole -.278 .060 -1.407 -4.616
-.333 -.640 .557 Etotal .000 .000 -.362 -1.607
-9.385 -1.604 .184 MR -4.890 1.643 -10.976 -2.976
.293 .332 .756 massa .006 .003 .481 1.747
8.868 1.367 .243 ConnoluEx .162 .067 10.064 2.436
solubeAre
a
4.886 1.727 .159 ConnolyAc .048 .014 5.051 3.458
cesibleAre
a
3.208 .860 .438 MolekularT .001 .000 6.598 2.237
opological
-3.823 -.727 .507 Babalonind -5.492E-06 .000 -5.613 -1.853
ex
-1.787 -.283 .791 WienerInd -.002 .002 -3.606 -1.115
ex
Standardiz
Standardize ed
-4.257 .013 1 (Constant) -47.488 40.872 -1.162
-3.171 -3.879 .018 LogP -.901 .690 -2.246 -1.305

-1.631 -1.837 .140 Ovality -6.656 14.449 -.697 -.461
20.483 4.074 .015 HOMO 582.532 299.528 14.563 1.945
-18.847 -4.200 .014 LUMO -599.679 412.206 -11.982 -1.455
-1.850 -.981 .382 Entropi .005 .101 .144 .049
-1.229 -2.919 .043 Dipole -.166 .125 -.885 -1.328
-.460 -1.356 .246 Etotal -9.486E-05 .000 -.207 -.503
-10.659 -1.903 .130 MR -1.121 4.392 -2.569 -.255
.187 .553 .610 massa .001 .004 .083 .232
9.885 1.602 .184 ConnoluEx .026 .171 1.616 .151
solubeAre
a
5.329 2.490 .068 ConnolyAc .026 .035 2.885 .753
cesibleAre
a
3.000 .797 .470 MolekularT -6.232E-05 .001 -.757 -.118
opological
-3.743 -.921 .409 Babalonind 5.449E-06 .000 5.362 .461

ex
-1.553 -.325 .762 WienerInd -.005 .005 -7.563 -.975
ex
Sig.
.094
.029
.957
.027
.020
.526
.132
.301
.189
.753
.380
.730
.791
.749
.612
Sig.
.015
.027
.159
.018
.016
.447
.052
.375
.186
.614
.234
.073
.415
.455
.611
Sig.
.003
.004
.046
.004
.004
.566
.010
.183
.041
.156
.072
.026
.089
.138
.327
Sig.
.310
.262
.669
.124
.219
.963
.255
.641
.811
.828
.887
.494
.912
.669
.385
kode
2a 0.181 -76.192 3.39 -1.383 1.506 -15.342 -0.112 777.709 -0.202
2b 0.937 -76.146 3.817 -1.414 1.569 -15.448 -0.111 779.505 -0.202
2c 0.847 -76.695 3.817 -1.397 1.564 -15.888 -0.109 782.099 -0.2
2d 0.549 -86.061 4.187 -1.581 1.499 -3.025 -0.123 715.707 -0.213
2e 0.528 -92.782 4.187 -1.309 1.599 4.070 -0.125 837.513 -0.215
2f -0.721 -56.058 4.187 -1.233 1.552 -14.152 -0.124 523.459 -0.213
2g 1.317 -65.364 2.748 -1.289 1.529 -17.266 -0.106 681.654 -0.197
2i 1.349 -76.875 2.748 -1.385 1.575 -15.665 -0.107 784.444 -0.197
2j 1.328 -76.805 3.604 -1.387 1.639 -16.103 -0.106 788.140 -0.196
2k 0.57 -76.600 3.265 -1.401 1.533 -15.692 -0.12 780.187 -0.21
2l 0.332 -77.5386 4.534 -1.48819 1.559 -16.512 -0.122 800.70079 -0.212
2m 1.287 -70.876 2.732 -1.203 1.568 -15.466 -0.137 809.010 -0.226
2n 1.391 -71.998 2.943 -1.135 1.524 -13.309 -0.113 684.441 -0.204
3a 1.139 -77.606 5.627 -1.429 1.633 -16.234 -0.09 790.013 -0.187
3b 1.108 -80.536 6.058 -1.458 1.663 -16.913 -0.09 805.146 -0.188
3c 0.917 -87.722 6.058 -1.533 1.659 -22.479 -0.089 972.702 -0.186
3d 1.067 -78.210 6.428 -1.411 1.654 -15.852 -0.104 790.913 -0.202
3e 0.982 -76.211 6.428 -1.387 1.648 -15.239 -0.103 773.953 -0.2
3f 1.058 -75.908 5.506 -1.376 1.63 -16.177 -0.099 805.636 -0.196
3g 1.16 -44.290 4.989 -.859 1.627 -5.610 -0.085 566.665 -0.182
Unstandardi
Coefficie zed
Coefficients C
ntsa
Standardize
d
B Coefficients
-76.192 Std. Error
Model Beta t Sig. Model
1 (Constant) -1.383 14.746 -5.167 .004 1 (Constant)
LogP -15.342 .284 -3.385 -4.879 .005 LogP
Ovality 777.709 7.324 -1.514 -2.095 .090 Ovality
HOMO -889.849 156.349 21.015 4.974 .004 HOMO
LUMO -.078 175.303 -19.316 -5.076 .004 LUMO
Entropi -.226 .054 -2.370 -1.431 .212 Entropi
Dipole .000 .066 -1.163 -3.405 .019 Dipole
Etotal -3.953 .000 -.432 -1.606 .169 Etotal
MR .143 1.681 -9.420 -2.351 .065 MR
ConnoluExs .049 .070 9.417 2.038 .097 ConnoluExs
olubeArea olubeArea
ConnolyAcc .000 .016 5.379 3.089 .027 ConnolyAcc

esibleArea esibleArea
MolekularTo -3.053E-06 .000 3.074 1.152 .301 MolekularTo

pological pological
Babalonind -.001 .000 -3.219 -1.047 .343 Babalonind

ex ex
WienerInde .002 -2.282 -.587 .583 WienerInde
x x
Unstandardi
Coefficie zed
Coefficients C
ntsa
Standardize
d
B Coefficients
-56.058 Std. Error
LogP -14.152 .309 -3.997 -3.997 .010 LogP
Ovality 523.459 7.377 -1.923 -1.918 .113 Ovality
HOMO -604.289 246.065 17.846 2.127 .087 HOMO
LUMO -.023 271.069 -16.585 -2.229 .076 LUMO

Entropi -.146 .054 -.941 -.432 .684 Entropi
Dipole -4.898E-05 .092 -1.001 -1.589 .173 Dipole
Etotal -1.698 .000 -.138 -.295 .780 Etotal
MR .047 2.130 -5.288 -.797 .462 MR
ConnoluExs .049 .084 4.003 .557 .601 ConnoluExs
olubeArea olubeArea

MolekularTo -3.435E-06 .000 2.421 .702 .514 MolekularTo
pological pological
Babalonind .000 .000 -4.737 -1.157 .300 Babalonind

ex ex
WienerInde .003 -.751 -.136 .897 WienerInde
x x
Unstandardi
Coefficie zed
Coefficients C
ntsa
Standardize
d
B Coefficients
-77.539 Std. Error
LogP -16.512 .384 -3.636 -3.880 .012 LogP
Ovality 800.701 8.585 -1.698 -1.923 .112 Ovality
HOMO -911.384 185.187 20.750 4.324 .008 HOMO
LUMO -.047 210.775 -18.948 -4.324 .008 LUMO
Entropi -.230 .058 -1.437 -.802 .459 Entropi
Dipole -.001 .076 -1.190 -3.036 .029 Dipole
Etotal -4.092 .001 -.489 -.577 .589 Etotal
MR .123 2.318 -9.711 -1.765 .138 MR
olubeArea olubeArea

MolekularTo -2.846E-06 .001 5.320 .707 .511 MolekularTo

pological pological
Babalonind -.003 .000 -2.958 -.812 .454 Babalonind

ex ex
WienerInde .004 -4.547 -.776 .473 WienerInde
x x
Unstandardi
Coefficie zed
Coefficients C
ntsa
Standardize
d
B Coefficients
-87.722 Std. Error
LogP -22.479 .144 -3.481 -10.631 .000 LogP
Ovality 972.702 3.931 -2.161 -5.718 .002 Ovality
HOMO -1079.449 88.201 23.843 11.028 .000 HOMO
LUMO -.042 96.953 -21.298 -11.134 .000 LUMO
Entropi -.302 .025 -1.241 -1.681 .154 Entropi
Dipole .000 .036 -1.523 -8.325 .000 Dipole
Etotal -3.914 .000 -.406 -3.127 .026 Etotal
MR .123 .828 -8.719 -4.724 .005 MR
olubeArea olubeArea
ConnolyAcc -1.067E-05 .008 6.854 7.961 .001 ConnolyAcc

MolekularTo 1.094E-07 .000 -.128 -.096 .927 MolekularTo

pological pological
Babalonind -.003 .000 .111 .072 .945 Babalonind

ex ex
WienerInde .001 -4.496 -2.405 .061 WienerInde
x x
Entropi Dipole Etotal
(Kcal/mol Moment (Kcal/Mo MR
koefisien ) koefisien (Debye) koefisien l) koefisien koefisien
-889.849 175.608 -.078 9.616 -.226 -1575.75 .000 11.644 -3.953
-883.967 186.057 -.064 10.008 -.233 -1575.75 .000 11.644 -3.604
-885.785 183.534 -.049 9.724 -.233 -1575.75 .000 11.644 -3.541
-829.009 176.127 -.080 5.628 -.130 -2416.78 .000 11.7 -3.472
-934.479 178.895 -.110 4.76 -.291 -2415.28 .000 11.7 -4.601
-604.289 178.28 -.023 8.213 -.146 -2415.28 -4.898E-05 11.7 -1.698
-772.282 187.626 -.026 12.503 -.245 -1726.11 .000 11.95 -2.595
-889.102 188.945 -.053 7.947 -.231 -1726.1 .000 11.95 -3.596
-892.849 204.68 -.055 8.357 -.235 -1804.72 .000 12.878 -3.662
-883.790 172.238 -.051 8.443 -.232 -1695.56 .000 10.747 -3.532
-911.384139 183.067 -0.04684 8.193 -0.23026 -6639.08 -0.000705688 12.27 -4.0916
-884.479 192.013 -.079 4.658 -.251 -1905.97 .000 11.939 -4.102
-792.484 162.907 -.030 9.093 -.229 -1497.13 .000 10.716 -4.898
-901.191 214.049 -.061 3.845 -.243 -1846 .000 14.51 -3.775
-912.046 213.535 -.026 5.175 -.245 -1806.7 .000 14.044 -3.415
-1079.449 209.421 -.042 5.518 -.302 -1806.7 .000 14.044 -3.914
-896.877 207.245 -.053 5.756 -.226 -2647.23 .000 14.099 -3.508
-878.204 206.662 -.050 2.339 -.227 -2647.23 .000 14.099 -3.565
-906.607 201.122 -.054 2.212 -.254 -1926.5 .000 13.148 -3.986
-569.944 217.977 .015 7.059 -.154 -1957.06 -8.817E-05 14.35 -.569
Standardize
d Unstandardized
Unstandardized Coefficients Coefficients Coefficients
-76.146 16.891 -4.508 .006 1 (Constant) -76.695
-1.414 .325 -3.364 -4.350 .007 LogP -1.397
-15.448 8.388 -1.561 -1.842 .125 Ovality -15.888
779.505 178.718 20.273 4.362 .007 HOMO 782.099
-883.967 200.321 -18.453 -4.413 .007 LUMO -885.785
-.064 .065 -1.924 -.976 .374 Entropi -.049
-.233 .076 -1.144 -3.079 .027 Dipole -.233
.000 .000 -.427 -1.421 .215 Etotal .000
-3.604 1.896 -8.261 -1.901 .116 MR -3.541
.122 .078 7.739 1.559 .180 ConnoluExs .115
olubeArea
.052 .018 5.687 2.953 .032 ConnolyAcc .053

esibleArea
.000 .000 2.300 .792 .464 MolekularTo .000

pological
-2.416E-06 .000 -2.453 -.736 .495 Babalonind -2.292E-06

ex
-.002 .003 -2.457 -.565 .596 WienerInde -.002
x
Standardize
d Unstandardized
-65.364 20.200 -3.236 .023 1 (Constant) -76.875
-1.289 .330 -3.013 -3.906 .011 LogP -1.385
-17.266 8.079 -1.735 -2.137 .086 Ovality -15.665
681.654 200.798 18.147 3.395 .019 HOMO 784.444
-772.282 225.694 -16.438 -3.422 .019 LUMO -889.102

-.026 .061 -.806 -.428 .687 Entropi -.053
-.245 .073 -1.117 -3.364 .020 Dipole -.231
.000 .000 -.337 -1.125 .312 Etotal .000
-2.595 2.056 -6.142 -1.262 .263 MR -3.596
.063 .092 4.153 .684 .524 ConnoluExs .118
olubeArea
.059 .018 6.559 3.236 .023 ConnolyAcc .052

esibleArea
.000 .000 3.776 1.188 .288 MolekularTo .000
pological
-9.786E-07 .000 -1.038 -.286 .786 Babalonind -2.192E-06

ex
-.003 .003 -5.652 -1.101 .321 WienerInde -.002
x
Standardize
d Unstandardized
-70.876 18.147 -3.906 .011 1 (Constant) -71.998
-1.203 .417 -2.802 -2.887 .034 LogP -1.135
-15.466 8.103 -1.595 -1.909 .115 Ovality -13.309
809.010 177.503 18.869 4.558 .006 HOMO 684.441
-884.479 193.860 -16.102 -4.562 .006 LUMO -792.484
-.079 .068 -2.442 -1.164 .297 Entropi -.030
-.251 .078 -1.277 -3.228 .023 Dipole -.229
.000 .000 -.441 -1.489 .197 Etotal .000
-4.102 1.993 -9.677 -2.059 .095 MR -4.898
.142 .083 9.281 1.715 .147 ConnoluExs .179
olubeArea
.053 .017 5.908 3.096 .027 ConnolyAcc .033

esibleArea
-5.343E-06 .000 -.068 -.015 .989 MolekularTo 6.366E-05

pological
-1.892E-06 .000 -1.995 -.587 .582 Babalonind -5.903E-06

ex
-.001 .003 -1.522 -.322 .761 WienerInde .002
x
Standardize
d Unstandardized
-78.210 20.690 -3.780 .013 1 (Constant) -76.211
-1.411 .336 -3.136 -4.202 .008 LogP -1.387
-15.852 8.569 -1.543 -1.850 .124 Ovality -15.239
790.913 197.637 20.616 4.002 .010 HOMO 773.953
-896.877 224.866 -18.812 -3.988 .010 LUMO -878.204
-.053 .060 -1.570 -.881 .418 Entropi -.050
-.226 .088 -1.151 -2.576 .050 Dipole -.227
.000 .000 -.396 -1.254 .265 Etotal .000
-3.508 1.919 -7.830 -1.829 .127 MR -3.565
.115 .078 7.227 1.484 .198 ConnoluExs .116
olubeArea
.053 .019 5.655 2.779 .039 ConnolyAcc .051

esibleArea
.000 .000 2.262 .745 .490 MolekularTo .000

pological
-2.314E-06 .000 -2.360 -.697 .517 Babalonind -2.232E-06

ex
-.002 .003 -2.764 -.640 .550 WienerInde -.002
x
babalon wiener
Exsolube accesible topologic
area koefisien area koefisien al indeks koefisien index koefisien index
315.418 .143 624.139 .049 15191 .000 856029 -3.053E-06 2061
318.643 .122 652.712 .052 15507 .000 873167 -2.416E-06 2103
318.113 .115 654.616 .053 15828 .000 889891 -2.292E-06 2145
309.849 .127 618.246 .038 14159 .000 856029 -5.022E-06 2061
311.653 .203 645.406 .018 14343 3.370E-05 873167 -7.884E-07 2103
312.14 .047 644.801 .049 14527 .000 889891 -3.435E-06 2145
331.715 .063 650.426 .059 17569 .000 1172658 -9.786E-07 2470
329.101 .118 674.509 .052 18703 .000 1253682 -2.192E-06 2646
363.578 .119 746.984 .054 23163 .000 1737874 -2.064E-06 3239
288.448 .115 611.99 .052 14527 .000 889891 -2.319E-06 2145
324.148 0.122715 660.359 0.053494 14527 0.000425041 889891 -2.8458458E-06 2145
322.177 .142 654.677 .053 20171 -5.343E-06 1636812 -1.892E-06 3045
281.516 .179 600.601 .033 12665 6.366E-05 621539 -5.903E-06 1728
393.351 .127 764.017 .053 31392 .000 2176872 -2.584E-06 4140
379.47 .104 760.039 .055 28593 .000 1880243 -2.573E-06 3780
379.232 .123 759.46 .065 29005 -1.067E-05 1906105 1.094E-07 3834
372.461 .115 752.708 .053 26925 .000 1880243 -2.314E-06 3780
372.93 .116 751.62 .051 27169 .000 1906105 -2.232E-06 3834
349.256 .128 719.286 .052 27169 .000 1906105 -2.610E-06 3834
392.49 .004 757.689 .025 31591 .000 2389158 6.806E-06 4303
Standardize
Unstandardized d
Coefficients Coefficients Unstandardized Coefficients
17.094 -4.487 .006 1 (Constant) -86.061 13.656
.330 -3.319 -4.238 .008 LogP -1.581 .262
8.560 -1.600 -1.856 .123 Ovality -3.025 9.000
181.570 20.327 4.307 .008 HOMO 715.707 139.599
203.487 -18.459 -4.353 .007 LUMO -829.009 154.670
.059 -1.480 -.833 .443 Entropi -.080 .046
.077 -1.146 -3.028 .029 Dipole -.130 .077
.000 -.402 -1.340 .238 Etotal .000 .000
1.915 -8.105 -1.850 .124 MR -3.472 1.433
.078 7.297 1.480 .199 ConnoluExs .127 .058
olubeArea
.018 5.736 2.916 .033 ConnolyAcc .038 .015

esibleArea
.000 2.420 .821 .449 MolekularTo .000 .000

pological
.000 -2.328 -.690 .521 Babalonind -5.022E-06 .000

ex
.003 -2.935 -.674 .530 WienerInde 6.440E-05 .002
x
Standardize
Unstandardized d
18.966 -4.053 .010 1 (Constant) -76.805 17.781
.630 -3.249 -2.198 .079 LogP -1.387 .501
8.561 -1.629 -1.830 .127 Ovality -16.103 13.351
226.174 20.968 3.468 .018 HOMO 788.140 271.028
264.867 -18.989 -3.357 .020 LUMO -892.849 307.296

.080 -1.640 -.657 .540 Entropi -.055 .116
.081 -1.205 -2.867 .035 Dipole -.235 .109
.000 -.425 -1.086 .327 Etotal .000 .000
2.931 -8.539 -1.227 .274 MR -3.662 3.938
.109 7.753 1.080 .329 ConnoluExs .119 .124
olubeArea
.019 5.883 2.816 .037 ConnolyAcc .054 .045

esibleArea
.000 2.562 .640 .550 MolekularTo .000 .000
pological
.000 -2.338 -.424 .689 Babalonind -2.064E-06 .000

ex
.004 -3.149 -.438 .680 WienerInde -.002 .005
x
Standardize
Unstandardized d
16.932 -4.252 .008 1 (Constant) -77.606 16.887
.441 -2.704 -2.574 .050 LogP -1.429 .327
8.443 -1.340 -1.576 .176 Ovality -16.234 8.396
204.198 18.344 3.352 .020 HOMO 790.013 178.913
218.938 -17.056 -3.620 .015 LUMO -901.191 202.542
.060 -.837 -.490 .645 Entropi -.061 .061
.072 -1.184 -3.182 .024 Dipole -.243 .079
.000 -.488 -1.618 .167 Etotal .000 .000
2.419 -11.036 -2.025 .099 MR -3.775 1.947
.104 10.911 1.711 .148 ConnoluExs .127 .080
olubeArea
.028 3.560 1.192 .287 ConnolyAcc .053 .018

esibleArea
.000 .791 .235 .823 MolekularTo .000 .000

pological
.000 -6.002 -1.122 .313 Babalonind -2.584E-06 .000

ex
.005 2.971 .372 .725 WienerInde -.002 .003
x
Standardize
Unstandardized d
17.044 -4.471 .007 1 (Constant) -75.908 16.562
.330 -3.072 -4.206 .008 LogP -1.376 .320
8.574 -1.490 -1.777 .136 Ovality -16.177 8.240
181.380 20.073 4.267 .008 HOMO 805.636 180.029
202.804 -18.350 -4.330 .007 LUMO -906.607 199.882
.058 -1.489 -.866 .426 Entropi -.054 .057
.079 -1.058 -2.889 .034 Dipole -.254 .082
.000 -.428 -1.390 .223 Etotal .000 .000
1.906 -7.928 -1.870 .120 MR -3.986 1.994
.077 7.223 1.500 .194 ConnoluExs .128 .078
olubeArea
.018 5.426 2.808 .038 ConnolyAcc .052 .017

esibleArea
.000 2.759 .864 .427 MolekularTo .000 .000

pological
.000 -2.262 -.674 .530 Babalonind -2.610E-06 .000

ex
.003 -3.143 -.716 .506 WienerInde -.001 .003
x
y-yrata (y-yrata)2
koefisien y y' y-y' (y-y')2 ∑(y-y')2 yrata
-.001 0.181 0.680703 -0.4997 0.2497035691 0.8141 -0.6331 0.400816
-.002 0.937 0.751439 0.185561 0.0344328901 0.8141 0.1229 0.015104
-.002 0.847 0.910698 -0.0637 0.0040574157 0.8141 0.0329 0.001082
6.440E-05 0.549 -0.45295 1.001945 1.003894379 0.8141 -0.2651 0.070278
-.002 0.528 1.612986 -1.08499 1.1771956699 0.8141 -0.2861 0.081853
.000 -0.721 -0.02015 -0.70085 0.4911914141 0.8141 -1.5351 2.356532
-.003 1.317 0.7623 0.5547 0.3076924511 0.8141 0.5029 0.252908
-.002 1.349 1.321915 0.027085 0.0007336137 0.8141 0.5349 0.286118
-.002 1.328 1.401113 -0.07311 0.0053454722 0.8141 0.5139 0.264093
-.002 0.57 0.572981 -0.00298 8.8861198E-06 0.8141 -0.2441 0.059585
10.93419
-0.00278271 0.332 2.296289 -1.96429 3.858432834 0.8141 -0.4821 0.23242
-.001 1.287 0.335556 0.951444 0.9052461905 0.8141 0.4729 0.223634
.002 1.391 0.333849 1.057151 1.1175690736 0.8141 0.5769 0.332814
-.002 1.139 1.383685 -0.24469 0.0598709426 0.8141 0.3249 0.10556
-.002 1.108 1.593343 -0.48534 0.2355573489 0.8141 0.2939 0.086377
-.003 0.917 -0.01696 0.93396 0.8722812048 0.8141 0.1029 0.010588
-.002 1.067 1.150897 -0.0839 0.0070387609 0.8141 0.2529 0.063958
-.002 0.982 0.853983 0.128017 0.0163883502 0.8141 0.1679 0.02819
-.001 1.058 1.383568 -0.32557 0.1059944684 0.8141 0.2439 0.059487
-.005 1.16 1.853942 -0.69394 0.4815549956 0.8141 0.3459 0.119647
fficientsa Coefficientsa
Standardize
Standardized Unstandardized d
Beta t Sig. Model B Std. Error Beta
-6.302 .001 1 (Constant) -92.782 33.273
-3.800 -6.036 .002 LogP -1.309 .360 -3.150
-.285 -.336 .750 Ovality 4.070 36.198 .415
18.173 5.127 .004 HOMO 837.513 203.767 21.091
-16.869 -5.360 .003 LUMO -934.479 217.308 -18.808
-2.373 -1.737 .143 Entropi -.110 .119 -3.283
-.659 -1.679 .154 Dipole -.291 .129 -1.464
-.557 -2.328 .067 Etotal .000 .000 -.490
-8.015 -2.422 .060 MR -4.601 2.672 -10.634
8.071 2.181 .081 ConnoluExs .203 .174 12.922
olubeArea
4.023 2.474 .056 ConnolyAcc .018 .063 2.016

esibleArea
3.775 1.640 .162 MolekularTo 3.370E-05 .000 .415

pological
-5.119 -1.772 .137 Babalonind -7.884E-07 .000 -.806

ex
.103 .029 .978 WienerInde -.002 .003 -2.778
x
Standardize
-4.319 .008 1 (Constant) -76.600 17.414
-3.367 -2.771 .039 LogP -1.401 .382 -3.295
-1.629 -1.206 .282 Ovality -15.692 8.531 -1.553
21.006 2.908 .033 HOMO 780.187 181.728 20.019
-18.984 -2.906 .034 LUMO -883.790 203.901 -18.222

-1.678 -.474 .656 Entropi -.051 .061 -1.489
-1.218 -2.155 .084 Dipole -.232 .080 -1.176
-.426 -1.141 .306 Etotal .000 .000 -.409
-8.713 -.930 .395 MR -3.532 2.183 -7.758
7.725 .959 .382 ConnoluExs .115 .083 6.998
olubeArea
5.887 1.192 .287 ConnolyAcc .052 .018 5.515

esibleArea
2.473 .809 .455 MolekularTo .000 .000 2.378
pological
-2.173 -.287 .786 Babalonind -2.319E-06 .000 -2.369

ex
-3.239 -.384 .716 WienerInde -.002 .003 -2.849
x
Standardize
-4.596 .006 1 (Constant) -80.536 15.262
-3.352 -4.372 .007 LogP -1.458 .290 -3.335
-1.626 -1.933 .111 Ovality -16.913 7.480 -1.628
19.668 4.416 .007 HOMO 805.146 159.668 20.007
-18.081 -4.449 .007 LUMO -912.046 179.007 -18.389
-1.777 -1.003 .362 Entropi -.026 .055 -.751
-1.200 -3.093 .027 Dipole -.245 .068 -1.238
-.461 -1.457 .205 Etotal .000 .000 -.410
-8.215 -1.939 .110 MR -3.415 1.674 -7.665
7.621 1.589 .173 ConnoluExs .104 .068 6.440
olubeArea
5.538 2.992 .030 ConnolyAcc .055 .016 5.765

esibleArea
3.210 .949 .386 MolekularTo .000 .000 3.153

pological
-2.547 -.782 .469 Babalonind -2.573E-06 .000 -2.630

ex
-3.208 -.762 .481 WienerInde -.002 .002 -3.783
x
Standardize
-4.583 .006 1 (Constant) -44.290 34.638
-3.230 -4.297 .008 LogP -.859 .600 -2.141
-1.617 -1.963 .107 Ovality -5.610 12.358 -.587
20.769 4.475 .007 HOMO 566.665 262.550 14.166
-18.885 -4.536 .006 LUMO -569.944 352.697 -11.388
-1.616 -.947 .387 Entropi .015 .082 .432
-1.182 -3.089 .027 Dipole -.154 .102 -.821
-.478 -1.524 .188 Etotal -8.817E-05 .000 -.192
-9.247 -1.998 .102 MR -.569 3.322 -1.305
8.220 1.645 .161 ConnoluExs .004 .128 .232
olubeArea
5.683 2.998 .030 ConnolyAcc .025 .031 2.745

esibleArea
1.870 .637 .552 MolekularTo .000 .000 -1.638

pological
-2.654 -.805 .458 Babalonind 6.806E-06 .000 6.698

ex
-1.883 -.428 .687 WienerInde -.005 .004 -8.232
x
∑(y-yrata)2 q2
5.051047 -1.16474
t Sig.
-2.788 .039
-3.640 .015
.112 .915
4.110 .009
-4.300 .008
-.922 .399
-2.255 .074
-1.494 .195
-1.722 .146
1.168 .296
.294 .781
.092 .930
-.187 .859
-.658 .540
t Sig.
-4.399 .007
-3.671 .014
-1.839 .125
4.293 .008
-4.334 .007
-.835 .442
-2.911 .033
-1.232 .273
-1.618 .167
1.390 .223
2.860 .035
.788 .466
-.694 .519
-.646 .547
t Sig.
-5.277 .003
-5.020 .004
-2.261 .073
5.043 .004
-5.095 .004
-.473 .656
-3.606 .015
-1.544 .183
-2.040 .097
1.517 .190
3.461 .018
1.210 .280
-.885 .417
-.986 .370
t Sig.
-1.279 .257
-1.432 .212
-.454 .669
2.158 .083
-1.616 .167
.179 .865
-1.502 .193
-.526 .622
-.171 .871
.029 .978
.805 .457
-.354 .738
.736 .495
-1.270 .260
kode
2a 0.181 -75.406 3.39 -1.429 1.506 -14.268 -0.112 750.467 -0.202
2b 0.937 -75.183 3.817 -1.468 1.569 -14.233 -0.111 749.899 -0.202
2c 0.847 -75.639 3.817 -1.462 1.564 -14.381 -0.109 744.997 -0.2
2d 0.549 -86.034 4.187 -1.578 1.499 -3.143 -0.123 717.161 -0.213
2e 0.528 -92.407 4.187 -1.365 1.599 6.144 -0.125 805.094 -0.215
2f -0.721 -55.036 4.187 -1.236 1.552 -13.865 -0.124 506.986 -0.213
2g 1.317 -72.105 2.748 -1.447 1.529 -14.403 -0.106 706.843 -0.197
2i 1.349 -73.689 2.748 -1.593 1.575 -15.412 -0.107 723.698 -0.197
2j 1.328 -74.948 3.604 -1.529 1.639 -12.328 -0.106 711.700 -0.196
2k 0.57 -75.298 3.265 -1.440 1.533 -14.283 -0.12 745.894 -0.21
2l 0.332 -75.534 4.534 -1.434 1.559 -14.307 -0.122 744.577 -0.212
2m 1.287 -69.376 2.732 -1.192 1.568 -14.837 -0.137 799.368 -0.226
2n 1.391 -74.018 2.943 -1.219 1.524 -14.585 -0.113 730.293 -0.204
3a 1.139 -76.141 5.627 -1.487 1.633 -14.510 -0.09 747.157 -0.187
3b 1.108 -78.646 6.058 -1.528 1.663 -14.951 -0.09 755.677 -0.188
3c 0.917 -85.079 6.058 -1.615 1.659 -19.673 -0.089 898.756 -0.186
3d 1.067 -77.995 6.428 -1.475 1.654 -14.589 -0.104 761.599 -0.202
3e 0.982 -75.426 6.428 -1.461 1.648 -14.087 -0.103 740.827 -0.2
3f 1.058 -75.149 5.506 -1.406 1.63 -15.476 -0.099 790.734 -0.196
3g 0.116 -74.746 4.989 -1.453 1.627 -13.990 -0.085 737.493 -0.182
Coefficientsa C
Standardize
Unstandardized d
Coefficients Coefficients
Model B Std. Error Beta t Sig. Model
LogP -1.429 .257 -3.497 -5.558 .001 LogP

Ovality -14.268 6.693 -1.408 -2.132 .077 Ovality
HOMO 750.467 140.901 20.279 5.326 .002 HOMO
LUMO -860.999 158.805 -18.689 -5.422 .002 LUMO
Entropi -.079 .051 -2.419 -1.550 .172 Entropi
Dipole -.217 .061 -1.116 -3.561 .012 Dipole
Etotal .000 .000 -.411 -1.632 .154 Etotal

MR -3.908 1.585 -9.314 -2.466 .049 MR
olubeArea olubeArea

MolekularTo .000 .000 2.436 1.059 .330 MolekularTo

pological pological
Babalonind -4.474E-06 .000 -4.717 -2.919 .027 Babalonind

ex ex
Coefficientsa C
Standardize
Unstandardized d
LogP -1.236 .281 -4.006 -4.390 .005 LogP

Ovality -13.865 6.463 -1.884 -2.145 .076 Ovality
HOMO 506.986 195.712 17.284 2.590 .041 HOMO
LUMO -586.421 216.661 -16.094 -2.707 .035 LUMO
Entropi -.022 .049 -.896 -.455 .665 Entropi
Dipole -.141 .076 -.964 -1.861 .112 Dipole
Etotal -4.063E-05 .000 -.115 -.288 .783 Etotal
MR -1.607 1.849 -5.004 -.869 .418 MR
olubeArea olubeArea

MolekularTo .000 .000 2.204 .789 .460 MolekularTo
pological pological

ex ex
Coefficientsa C
Standardize
Unstandardized d
LogP -1.434 .365 -3.504 -3.935 .008 LogP

Ovality -14.307 7.829 -1.471 -1.827 .117 Ovality
HOMO 744.577 164.758 19.296 4.519 .004 HOMO
LUMO -844.067 185.649 -17.549 -4.547 .004 LUMO
Entropi -.052 .056 -1.600 -.931 .388 Entropi
Dipole -.223 .073 -1.151 -3.065 .022 Dipole
Etotal -6.280E-05 .001 -.044 -.072 .945 Etotal
MR -3.313 2.019 -7.863 -1.640 .152 MR
olubeArea olubeArea

MolekularTo 7.806E-05 .000 .977 .201 .847 MolekularTo
pological pological
ex ex
Coefficientsa C
Standardize
Unstandardized d
LogP -1.615 .188 -3.668 -8.601 .000 LogP

Ovality -19.673 5.033 -1.891 -3.909 .008 Ovality
HOMO 898.756 110.823 22.031 8.110 .000 HOMO
LUMO -1000.949 122.385 -19.749 -8.179 .000 LUMO
Entropi -.043 .034 -1.273 -1.286 .246 Entropi
Dipole -.277 .047 -1.398 -5.945 .001 Dipole
Etotal .000 .000 -.363 -2.103 .080 Etotal
MR -3.736 1.106 -8.324 -3.378 .015 MR
olubeArea olubeArea

MolekularTo -9.688E-05 .000 -1.161 -.685 .519 MolekularTo
pological pological

ex ex
(Kcal/mol Moment (Kcal/Mo MR
koefisien ) koefisien (Debye) koefisien l) koefisien koefisien
-860.999 175.608 -.079 9.616 -.217 -1575.75 .000 11.644 -3.908
-852.350 186.057 -.068 10.008 -.224 -1575.75 .000 11.644 -3.553
-845.832 183.534 -.050 9.724 -.221 -1575.75 .000 11.644 -3.442
-830.486 176.127 -.080 5.628 -.131 -2416.78 .000 11.7 -3.475
-899.151 178.895 -.112 4.76 -.282 -2415.28 .000 11.7 -4.554
-586.421 178.28 -.022 8.213 -.141 -2415.28 -4.063E-05 11.7 -1.607
-803.205 187.626 -.044 12.503 -.221 -1726.11 .000 11.95 -3.143
-815.421 188.945 -.034 7.947 -.235 -1726.1 .000 11.95 -2.805
-806.130 204.68 -.022 8.357 -.207 -1804.72 .000 12.878 -2.517
-847.646 172.238 -.053 8.443 -.219 -1695.56 .000 10.747 -3.556
-844.067 183.067 -.052 8.193 -.223 -6639.08 -6.280E-05 12.27 -3.313
-868.406 192.013 -.084 4.658 -.250 -1905.97 .000 11.939 -4.172
-837.378 162.907 -.038 9.093 -.234 -1497.13 .000 10.716 -4.402
-852.523 214.049 -.058 3.845 -.226 -1846 .000 14.51 -3.585
-858.539 213.535 -.030 5.175 -.228 -1806.7 .000 14.044 -3.317
-1000.949 209.421 -.043 5.518 -.277 -1806.7 .000 14.044 -3.736
-866.044 207.245 -.054 5.756 -.213 -2647.23 .000 14.099 -3.413
-841.778 206.662 -.051 2.339 -.218 -2647.23 .000 14.099 -3.446
-889.469 201.122 -.054 2.212 -.252 -1926.5 .000 13.148 -4.042
-835.624 217.977 -.050 7.059 -.218 -1957.06 .000 14.35 -3.356
Standardize
-75.183 15.823 -4.752 .003 1 (Constant) -75.639
-1.468 .292 -3.493 -5.023 .002 LogP -1.462

-14.233 7.634 -1.438 -1.864 .112 Ovality -14.381
749.899 160.882 19.503 4.661 .003 HOMO 744.997
-852.350 181.110 -17.793 -4.706 .003 LUMO -845.832
-.068 .061 -2.039 -1.104 .312 Entropi -.050
-.224 .070 -1.099 -3.217 .018 Dipole -.221
.000 .000 -.410 -1.457 .195 Etotal .000

-3.553 1.783 -8.143 -1.993 .093 MR -3.442
.127 .073 8.068 1.738 .133 ConnoluExs .119
olubeArea
.049 .016 5.314 3.120 .021 ConnolyAcc .048

esibleArea
.000 .000 1.574 .642 .544 MolekularTo .000

pological
-3.942E-06 .000 -4.003 -2.244 .066 Babalonind -4.141E-06

ex
Standardize
-72.105 19.586 -3.682 .010 1 (Constant) -73.689
-1.447 .302 -3.383 -4.789 .003 LogP -1.593

-14.403 7.782 -1.447 -1.851 .114 Ovality -15.412
706.843 202.972 18.818 3.482 .013 HOMO 723.698
-803.205 227.848 -17.096 -3.525 .012 LUMO -815.421
-.044 .060 -1.362 -.737 .489 Entropi -.034
-.221 .071 -1.010 -3.127 .020 Dipole -.235
.000 .000 -.357 -1.173 .285 Etotal .000
-3.143 2.029 -7.439 -1.549 .172 MR -2.805
.105 .086 6.924 1.232 .264 ConnoluExs .093
olubeArea
.049 .016 5.460 3.043 .023 ConnolyAcc .052

esibleArea
.000 .000 1.732 .660 .534 MolekularTo .000
pological
-4.215E-06 .000 -4.470 -2.363 .056 Babalonind -4.297E-06

ex
Standardize
-69.376 16.175 -4.289 .005 1 (Constant) -74.018
-1.192 .383 -2.777 -3.112 .021 LogP -1.219

-14.837 7.253 -1.530 -2.046 .087 Ovality -14.585
799.368 161.361 18.644 4.954 .003 HOMO 730.293
-868.406 172.762 -15.809 -5.027 .002 LUMO -837.378
-.084 .061 -2.606 -1.388 .214 Entropi -.038
-.250 .072 -1.270 -3.486 .013 Dipole -.234
.000 .000 -.433 -1.591 .163 Etotal .000
-4.172 1.827 -9.843 -2.284 .062 MR -4.402
.149 .074 9.725 2.015 .090 ConnoluExs .154
olubeArea
.051 .015 5.730 3.401 .014 ConnolyAcc .042

esibleArea
-7.170E-05 .000 -.918 -.267 .798 MolekularTo .000
pological
-2.578E-06 .000 -2.719 -1.158 .291 Babalonind -4.057E-06
ex
Standardize
-77.995 19.643 -3.971 .007 1 (Constant) -75.426
-1.475 .304 -3.278 -4.848 .003 LogP -1.461

-14.589 7.917 -1.420 -1.843 .115 Ovality -14.087
761.599 182.542 19.852 4.172 .006 HOMO 740.827
-866.044 208.548 -18.166 -4.153 .006 LUMO -841.778
-.054 .057 -1.601 -.947 .380 Entropi -.051
-.213 .081 -1.080 -2.628 .039 Dipole -.218
.000 .000 -.363 -1.227 .266 Etotal .000
-3.413 1.816 -7.618 -1.879 .109 MR -3.446
.119 .074 7.471 1.621 .156 ConnoluExs .120
olubeArea
.050 .017 5.279 2.854 .029 ConnolyAcc .048

esibleArea
.000 .000 1.392 .540 .608 MolekularTo .000
pological
-4.063E-06 .000 -4.143 -2.268 .064 Babalonind -4.173E-06

ex
babalon
Exsolube accesible topologic
koefisien area koefisien al indeks koefisien index koefisien y
area
315.418 .147 624.139 .045 15191 .000 856029 -4.474E-06 0.181
318.643 .127 652.712 .049 15507 .000 873167 -3.942E-06 0.937
318.113 .119 654.616 .048 15828 .000 889891 -4.141E-06 0.847
309.849 .127 618.246 .038 14159 .000 856029 -4.951E-06 0.549
311.653 .211 645.406 .013 14343 -3.909E-05 873167 -2.490E-06 0.528
312.14 .045 644.801 .048 14527 .000 889891 -3.773E-06 -0.721
331.715 .105 650.426 .049 17569 .000 1172658 -4.215E-06 1.317
329.101 .093 674.509 .052 18703 .000 1253682 -4.297E-06 1.349
363.578 .089 746.984 .039 23163 .000 1737874 -4.703E-06 1.328
288.448 .123 611.99 .048 14527 .000 889891 -4.105E-06 0.57
324.148 .117 660.359 .048 14527 7.806E-05 889891 -3.753E-06 0.332
322.177 .149 654.677 .051 20171 -7.170E-05 1636812 -2.578E-06 1.287
281.516 .154 600.601 .042 12665 .000 621539 -4.057E-06 1.391
393.351 .127 764.017 .048 31392 .000 2176872 -4.485E-06 1.139
379.47 .111 760.039 .049 28593 .000 1880243 -4.854E-06 1.108
379.232 .129 759.46 .058 29005 -9.688E-05 1906105 -2.925E-06 0.917
372.461 .119 752.708 .050 26925 .000 1880243 -4.063E-06 1.067
372.93 .120 751.62 .048 27169 .000 1906105 -4.173E-06 0.982
349.256 .133 719.286 .049 27169 .000 1906105 -3.748E-06 1.058
392.49 .117 757.689 .047 31591 .000 2389158 -3.981E-06 1.16
Standardize
Unstandardized d
16.230 -4.660 .003 1 (Constant) -86.034 12.438
.300 -3.474 -4.867 .003 LogP -1.578 .221

7.879 -1.449 -1.825 .118 Ovality -3.143 7.324
164.977 19.363 4.516 .004 HOMO 717.161 118.897
185.606 -17.627 -4.557 .004 LUMO -830.486 133.285
.056 -1.512 -.892 .406 Entropi -.080 .042
.071 -1.088 -3.096 .021 Dipole -.131 .064
.000 -.375 -1.323 .234 Etotal .000 .000

1.820 -7.877 -1.891 .108 MR -3.475 1.305
.074 7.574 1.617 .157 ConnoluExs .127 .053
olubeArea
.016 5.260 3.005 .024 ConnolyAcc .038 .012

esibleArea
.000 1.537 .610 .564 MolekularTo .000 .000

pological
.000 -4.206 -2.318 .060 Babaloninde -4.951E-06 .000

x
Standardize
Unstandardized d
16.295 -4.522 .004 1 (Constant) -74.948 15.850
.384 -3.738 -4.152 .006 LogP -1.529 .313

7.946 -1.603 -1.940 .100 Ovality -12.328 8.379
166.212 19.345 4.354 .005 HOMO 711.700 170.576
190.334 -17.416 -4.284 .005 LUMO -806.130 193.272
.063 -1.060 -.538 .610 Entropi -.022 .074
.075 -1.223 -3.142 .020 Dipole -.207 .074
.000 -.332 -1.086 .319 Etotal .000 .000
2.147 -6.660 -1.307 .239 MR -2.517 2.386
.087 6.157 1.071 .326 ConnoluExs .089 .089
olubeArea
.017 5.860 3.016 .024 ConnolyAcc .039 .022

esibleArea
.000 1.317 .503 .633 MolekularTo .000 .000
pological
.000 -4.582 -2.433 .051 Babaloninde -4.703E-06 .000

x
Standardize
Unstandardized d
14.843 -4.987 .002 1 (Constant) -76.141 16.179
.350 -2.906 -3.487 .013 LogP -1.487 .306

7.139 -1.469 -2.043 .087 Ovality -14.510 7.798
150.700 19.573 4.846 .003 HOMO 747.157 163.790
169.086 -18.022 -4.952 .003 LUMO -852.523 185.359
.052 -1.066 -.723 .497 Entropi -.058 .059
.066 -1.205 -3.544 .012 Dipole -.226 .073
.000 -.469 -1.705 .139 Etotal .000 .000
1.868 -9.919 -2.357 .057 MR -3.585 1.862
.074 9.377 2.082 .083 ConnoluExs .127 .077
olubeArea
.016 4.444 2.650 .038 ConnolyAcc .048 .016

esibleArea
.000 1.631 .706 .506 MolekularTo .000 .000
pological
.000 -4.125 -2.510 .046 Babaloninde -4.485E-06 .000
x
Standardize
Unstandardized d
16.303 -4.627 .004 1 (Constant) -75.149 15.305
.301 -3.235 -4.861 .003 LogP -1.406 .290

8.072 -1.377 -1.745 .132 Ovality -15.476 7.505
168.098 19.214 4.407 .005 HOMO 790.734 164.161
188.167 -17.588 -4.474 .004 LUMO -889.469 182.005
.056 -1.508 -.915 .396 Entropi -.054 .053
.074 -1.018 -2.935 .026 Dipole -.252 .076
.000 -.385 -1.331 .232 Etotal .000 .000
1.820 -7.665 -1.894 .107 MR -4.042 1.850
.074 7.474 1.623 .156 ConnoluExs .133 .071
olubeArea
.017 5.047 2.834 .030 ConnolyAcc .049 .015

esibleArea
.000 1.627 .612 .563 MolekularTo .000 .000
pological
.000 -4.230 -2.291 .062 Babaloninde -3.748E-06 .000

x
y-yrata (y-yrata)2
y' y-y' (y-y')2 ∑(y-y')2 yrata ∑(y-yrata)2 q2
0.70897 -0.52797 0.27875 0.8141 -0.6331 0.40082
0.6979 0.2391 0.05717 0.8141 0.1229 0.0151
0.87638 -0.02938 0.00086 0.8141 0.0329 0.00108
-0.44689 0.99589 0.99179 0.8141 -0.2651 0.07028
1.65307 -1.12507 1.26578 0.8141 -0.2861 0.08185
0.00921 -0.73021 0.53321 0.8141 -1.5351 2.35653
1.15684 0.16016 0.02565 0.8141 0.5029 0.25291
1.61265 -0.26365 0.06951 0.8141 0.5349 0.28612
0.80149 0.52651 0.27721 0.8141 0.5139 0.26409
0.62946 -0.05946 0.00354 0.8141 -0.2441 0.05958
7.51148 5.05105 -0.48711
-0.13709 0.46909 0.22005 0.8141 -0.4821 0.23242
0.15706 1.12994 1.27676 0.8141 0.4729 0.22363
0.7344 0.6566 0.43113 0.8141 0.5769 0.33281
1.29437 -0.15537 0.02414 0.8141 0.3249 0.10556
1.51811 -0.41011 0.16819 0.8141 0.2939 0.08638
0.07544 0.84156 0.70822 0.8141 0.1029 0.01059
1.19058 -0.12358 0.01527 0.8141 0.2529 0.06396
0.93518 0.04682 0.00219 0.8141 0.1679 0.02819
1.46122 -0.40322 0.16258 0.8141 0.2439 0.05949
0.16026 0.99974 0.99948 0.8141 0.3459 0.11965
Standardiz Standardiz
ed ed
Coefficient Unstandardized Coefficient
s Coefficients s
-6.917 .000 1 (Constant) -92.407 31.657 -2.919
-3.793 -7.156 .000 LogP -1.365 .332 -3.286 -4.109

-.296 -.429 .683 Ovality 6.144 34.315 .626 .179
18.210 6.032 .001 HOMO 805.094 188.147 20.275 4.279
-16.900 -6.231 .001 LUMO -899.151 200.375 -18.097 -4.487
-2.367 -1.916 .104 Entropi -.112 .113 -3.352 -.989
-.664 -2.054 .086 Dipole -.282 .122 -1.419 -2.309
-.557 -2.550 .044 Etotal .000 .000 -.466 -1.501

-8.022 -2.663 .037 MR -4.554 2.542 -10.524 -1.792
8.059 2.401 .053 ConnoluEx .211 .165 13.379 1.273
solubeAre
a
4.045 3.100 .021 ConnolyAc .013 .059 1.443 .223
cesibleAre
a
3.792 1.865 .111 MolekularT -3.909E-05 .000 -.481 -.118
opological
-5.047 -3.753 .009 Babalonind -2.490E-06 .000 -2.545 -.783

ex
ed ed
s Coefficients s
-4.729 .003 1 (Constant) -75.298 16.435 -4.582
-3.711 -4.877 .003 LogP -1.440 .358 -3.387 -4.023

-1.247 -1.471 .192 Ovality -14.283 7.837 -1.414 -1.823
18.969 4.172 .006 HOMO 745.894 165.132 19.139 4.517
-17.140 -4.171 .006 LUMO -847.646 186.295 -17.477 -4.550
-.685 -.305 .771 Entropi -.053 .058 -1.550 -.915
-1.069 -2.803 .031 Dipole -.219 .073 -1.108 -2.990
-.349 -1.194 .277 Etotal .000 .000 -.396 -1.258
-5.989 -1.055 .332 MR -3.556 2.074 -7.812 -1.715
5.767 .997 .357 ConnoluEx .123 .078 7.427 1.566
solubeAre
a
4.274 1.770 .127 ConnolyAc .048 .016 5.057 2.969
cesibleAre
a
2.185 .796 .457 MolekularT .000 .000 1.630 .616
opological
-4.951 -2.352 .057 Babalonind -4.105E-06 .000 -4.193 -2.307

ex
ed ed
s Coefficients s
-4.706 .003 1 (Constant) -78.646 15.104 -5.207
-3.489 -4.853 .003 LogP -1.528 .281 -3.496 -5.442

-1.453 -1.861 .112 Ovality -14.951 7.193 -1.439 -2.079
18.601 4.562 .004 HOMO 755.677 151.210 18.778 4.998
-17.104 -4.599 .004 LUMO -858.539 170.167 -17.310 -5.045
-1.672 -.981 .364 Entropi -.030 .055 -.868 -.550
-1.118 -3.110 .021 Dipole -.228 .066 -1.154 -3.478
-.411 -1.378 .217 Etotal .000 .000 -.373 -1.424
-7.800 -1.925 .103 MR -3.317 1.667 -7.445 -1.989
7.633 1.650 .150 ConnoluEx .111 .068 6.874 1.632
solubeAre
a
5.046 3.017 .023 ConnolyAc .049 .015 5.170 3.339
cesibleAre
1.972 .689 .516 MolekularT
a .000 .000 1.956 .851
opological
-4.421 -2.151 .075 Babalonind -4.854E-06 .000 -4.962 -2.763
ex
ed ed
s Coefficients s
-4.910 .003 1 (Constant) -74.746 26.229 -2.850
-3.301 -4.843 .003 LogP -1.453 .394 -3.622 -3.689

-1.547 -2.062 .085 Ovality -13.990 10.968 -1.465 -1.276
20.385 4.817 .003 HOMO 737.493 236.664 18.437 3.116
-18.528 -4.887 .003 LUMO -835.624 298.028 -16.697 -2.804
-1.637 -1.033 .341 Entropi -.050 .068 -1.456 -.726
-1.175 -3.306 .016 Dipole -.218 .094 -1.164 -2.333
-.477 -1.638 .153 Etotal .000 .000 -.391 -1.126
-9.379 -2.185 .072 MR -3.356 2.618 -7.692 -1.282
8.566 1.869 .111 ConnoluEx .117 .097 7.301 1.208
solubeAre
a
5.410 3.262 .017 ConnolyAc .047 .027 5.217 1.776
cesibleAre
a
1.253 .528 .617 MolekularT .000 .000 1.366 .327
opological
-3.811 -2.171 .073 Babalonind -3.981E-06 .000 -3.917 -1.041

ex
Sig.
.027
.006
.864
.005
.004
.361
.060
.184
.123
.250
.831
.910
.463
Sig.
.004
.007
.118
.004
.004
.395
.024
.255
.137
.168
.025
.561
.061
Sig.
.002
.002
.083
.002
.002
.602
.013
.204
.094
.154
.016
.428
.033
Sig.
.029
.010
.249
.021
.031
.495
.058
.303
.247
.272
.126
.755
.338
kode
Log Log_P ovality LUMO
2a 0.181 -75.461 3.39 -1.420 1.506 -14.586 -0.112 778.246
2b 0.937 -75.210 3.817 -1.457 1.569 -14.457 -0.111 770.257
2c 0.847 -75.648 3.817 -1.451 1.564 -14.588 -0.109 764.994
2d 0.549 -82.236 4.187 -1.515 1.499 -7.660 -0.123 766.081
2e 0.528 -89.812 4.187 -1.382 1.599 3.006 -0.125 793.526
2f -0.721 -55.338 4.187 -1.228 1.552 -14.101 -0.124 531.665
2g 1.317 -73.422 2.748 -1.442 1.529 -14.598 -0.106 742.042
2i 1.349 -73.324 2.748 -1.610 1.575 -15.795 -0.107 735.441
2j 1.328 -75.312 3.604 -1.482 1.639 -13.616 -0.106 752.444
2k 0.57 -75.837 3.265 -1.468 1.533 -14.541 -0.12 763.032
2l 0.332 -75.431 4.534 -1.397 1.559 -14.333 -0.122 747.911
2m 1.287 -70.534 2.732 -1.246 1.568 -14.679 -0.137 783.517
2n 1.391 -74.065 2.943 -1.213 1.524 -14.807 -0.113 751.705
3a 1.139 -75.527 5.627 -1.449 1.633 -14.476 -0.09 762.781
3b 1.108 -78.233 6.058 -1.506 1.663 -15.132 -0.09 779.254
3c 0.917 -84.093 6.058 -1.606 1.659 -18.990 -0.089 870.897
3d 1.067 -79.479 6.428 -1.474 1.654 -14.943 -0.104 789.228
3e 0.982 -75.792 6.428 -1.455 1.648 -14.709 -0.103 766.702
3f 1.058 -75.123 5.506 -1.393 1.63 -15.742 -0.099 810.532
3g 0.116 -69.328 4.989 -1.382 1.627 -12.040 -0.085 699.205
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -75.461 13.979 -5.398 .001 1
LogP -1.420 .259 -3.474 -5.477 .001

Ovality -14.586 6.744 -1.440 -2.163 .067
HOMO 778.246 139.640 21.030 5.573 .001
LUMO -872.343 159.818 -18.936 -5.458 .001
Entropi -.067 .050 -2.048 -1.335 .224
Dipole -.235 .059 -1.210 -3.988 .005
Etotal .000 .000 -.309 -1.316 .230
MR -3.538 1.559 -8.432 -2.269 .058

ConnoluExs .134 .065 8.810 2.057 .079
olubeArea
ConnolyAcc .047 .014 5.208 3.397 .011

esibleArea
Babalonind -3.097E-06 .000 -3.264 -3.785 .007

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -55.338 17.600 -3.144 .016 1
LogP -1.228 .274 -3.980 -4.487 .003

Ovality -14.101 6.280 -1.916 -2.246 .060
HOMO 531.665 187.927 18.126 2.829 .025
LUMO -600.469 210.037 -16.480 -2.859 .024
Entropi -.017 .047 -.695 -.366 .725
Dipole -.155 .071 -1.060 -2.167 .067
Etotal -8.479E-06 .000 -.024 -.065 .950
MR -1.420 1.784 -4.420 -.796 .452
ConnoluExs .039 .073 3.333 .534 .610
olubeArea
ConnolyAcc .049 .013 7.229 3.846 .006

esibleArea
Babalonind -2.802E-06 .000 -3.864 -3.531 .010

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -75.431 15.062 -5.008 .002 1
LogP -1.397 .291 -3.413 -4.797 .002

Ovality -14.333 7.272 -1.474 -1.971 .089
HOMO 747.911 152.272 19.382 4.912 .002

LUMO -843.998 172.455 -17.547 -4.894 .002
Entropi -.053 .052 -1.610 -1.009 .347
Dipole -.227 .064 -1.175 -3.547 .009
Etotal 8.974E-05 .000 .062 .227 .827
MR -3.127 1.669 -7.423 -1.874 .103
ConnoluExs .113 .068 7.389 1.670 .139
olubeArea
ConnolyAcc .049 .015 5.466 3.304 .013
esibleArea
Babalonind -3.141E-06 .000 -3.264 -3.557 .009

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -84.093 9.770 -8.607 .000 1
LogP -1.606 .180 -3.646 -8.918 .000

Ovality -18.990 4.742 -1.825 -4.004 .005
HOMO 870.897 99.114 21.348 8.787 .000
LUMO -979.052 113.576 -19.317 -8.620 .000
Entropi -.047 .032 -1.384 -1.475 .184
Dipole -.264 .041 -1.332 -6.459 .000
Etotal .000 .000 -.404 -2.599 .035
MR -3.824 1.056 -8.520 -3.621 .008

ConnoluExs .131 .043 8.090 3.064 .018
olubeArea
ConnolyAcc .056 .010 5.893 5.902 .001

esibleArea
Babalonind -3.594E-06 .000 -3.637 -6.402 .000

ex
HOMO (Kcal/mol Moment (Kcal/Mo MR
koefisien ) koefisien (Debye) koefisien l) koefisien
-0.202 -872.343 175.608 -.067 9.616 -.235 -1575.75 .000 11.644
-0.202 -862.139 186.057 -.062 10.008 -.237 -1575.75 .000 11.644
-0.2 -855.563 183.534 -.045 9.724 -.233 -1575.75 .000 11.644
-0.213 -854.936 176.127 -.060 5.628 -.187 -2416.78 .000 11.7
-0.215 -889.771 178.895 -.103 4.76 -.271 -2415.28 .000 11.7
-0.213 -600.469 178.28 -.017 8.213 -.155 -2415.28 -8.479E-06 11.7
-0.197 -829.221 187.626 -.041 12.503 -.234 -1726.11 .000 11.95
-0.197 -817.298 188.945 -.027 7.947 -.247 -1726.1 .000 11.95
-0.196 -838.124 204.68 -.031 8.357 -.228 -1804.72 .000 12.878
-0.21 -853.455 172.238 -.045 8.443 -.234 -1695.56 .000 10.747
-0.212 -843.998 183.067 -.053 8.193 -.227 -6639.08 8.974E-05 12.27
-0.226 -861.375 192.013 -.080 4.658 -.241 -1905.97 .000 11.939
-0.204 -847.848 162.907 -.033 9.093 -.246 -1497.13 .000 10.716
-0.187 -853.182 214.049 -.045 3.845 -.231 -1846 .000 14.51
-0.188 -868.957 213.535 -.027 5.175 -.242 -1806.7 .000 14.044
-0.186 -979.052 209.421 -.047 5.518 -.264 -1806.7 .000 14.044
-0.202 -887.140 207.245 -.051 5.756 -.218 -2647.23 .000 14.099
-0.2 -857.791 206.662 -.047 2.339 -.234 -2647.23 .000 14.099
-0.196 -900.813 201.122 -.050 2.212 -.265 -1926.5 .000 13.148
-0.182 -777.368 217.977 -.038 7.059 -.206 -1957.06 .000 14.35
Coefficientsa Coeffic
Standardize
d
Unstandardized Coefficients Coefficients
(Constant) -75.210 15.144 -4.966 .002 1 (Constant)
LogP -1.457 .279 -3.467 -5.218 .001 LogP

Ovality -14.457 7.299 -1.461 -1.981 .088 Ovality
HOMO 770.257 150.968 20.032 5.102 .001 HOMO
LUMO -862.139 172.731 -17.997 -4.991 .002 LUMO
Entropi -.062 .058 -1.866 -1.067 .321 Entropi
Dipole -.237 .064 -1.160 -3.690 .008 Dipole
Etotal .000 .000 -.341 -1.370 .213 Etotal
MR -3.344 1.678 -7.663 -1.993 .087 MR

olubeArea olubeArea


ex ex
Standardize
d
LogP -1.442 .290 -3.371 -4.978 .002 LogP

Ovality -14.598 7.457 -1.467 -1.958 .091 Ovality
HOMO 742.042 187.774 19.755 3.952 .006 HOMO
LUMO -829.221 215.171 -17.650 -3.854 .006 LUMO
Entropi -.041 .057 -1.279 -.723 .493 Entropi
Dipole -.234 .065 -1.068 -3.582 .009 Dipole
Etotal .000 .000 -.297 -1.065 .322 Etotal
MR -3.040 1.940 -7.195 -1.567 .161 MR
olubeArea olubeArea


ex ex
Standardize
d
LogP -1.246 .304 -2.901 -4.094 .005 LogP

Ovality -14.679 6.732 -1.514 -2.180 .066 Ovality
HOMO 783.517 139.746 18.274 5.607 .001 HOMO

LUMO -861.375 159.016 -15.681 -5.417 .001 LUMO
Entropi -.080 .054 -2.460 -1.471 .185 Entropi
Dipole -.241 .059 -1.225 -4.070 .005 Dipole
Etotal .000 .000 -.444 -1.771 .120 Etotal
MR -4.092 1.678 -9.653 -2.439 .045 MR
olubeArea olubeArea

ex ex
Standardize
d
LogP -1.474 .289 -3.275 -5.108 .001 LogP

Ovality -14.943 7.480 -1.455 -1.998 .086 Ovality
HOMO 789.228 166.132 20.572 4.751 .002 HOMO
LUMO -887.140 194.222 -18.608 -4.568 .003 LUMO
Entropi -.051 .054 -1.524 -.954 .372 Entropi
Dipole -.218 .076 -1.107 -2.863 .024 Dipole
Etotal .000 .000 -.295 -1.162 .283 Etotal
MR -3.227 1.691 -7.203 -1.909 .098 MR

olubeArea olubeArea


ex ex
Connoly Connoly
babalon
Exsolube accesible
koefisien area koefisien area koefisien index koefisien y y'
-3.538 315.418 .134 624.139 .047 856029 -3.097E-06 0.181 0.61694
-3.344 318.643 .120 652.712 .050 873167 -3.009E-06 0.937 0.70589
-3.240 318.113 .113 654.616 .049 889891 -3.222E-06 0.847 0.87229
-3.072 309.849 .112 618.246 .043 856029 -2.872E-06 0.549 -0.08145
-4.403 311.653 .197 645.406 .019 873167 -2.844E-06 0.528 1.47921
-1.420 312.14 .039 644.801 .049 889891 -2.802E-06 -0.721 -0.00103
-3.040 331.715 .104 650.426 .050 1172658 -3.214E-06 1.317 1.21626
-2.524 329.101 .084 674.509 .053 1253682 -3.607E-06 1.349 1.66384
-2.759 363.578 .097 746.984 .045 1737874 -3.323E-06 1.328 1.07551
-3.167 288.448 .111 611.99 .049 889891 -3.261E-06 0.57 0.5318
-3.127 324.148 .113 660.359 .049 889891 -3.141E-06 0.332 -0.7126
-4.092 322.177 .145 654.677 .051 1636812 -3.126E-06 1.287 0.36724
-4.171 281.516 .146 600.601 .043 621539 -3.093E-06 1.391 0.74845
-3.221 393.351 .112 764.017 .049 2176872 -3.202E-06 1.139 1.10831
-3.083 379.47 .104 760.039 .050 1880243 -3.602E-06 1.108 1.46014
-3.824 379.232 .131 759.46 .056 1906105 -3.594E-06 0.917 0.16251
-3.227 372.461 .114 752.708 .051 1880243 -3.240E-06 1.067 1.26715
-3.240 372.93 .113 751.62 .049 1906105 -3.224E-06 0.982 1.02135
-3.928 349.256 .129 719.286 .050 1906105 -2.978E-06 1.058 1.49281
-2.797 392.49 .098 757.689 .042 2389158 -2.798E-06 1.16 0.43531
Standardize
-75.648 15.486 -4.885 .002 1 (Constant) -82.236
-1.451 .286 -3.449 -5.073 .001 LogP -1.515

-14.588 7.511 -1.469 -1.942 .093 Ovality -7.660
764.994 154.276 19.883 4.959 .002 HOMO 766.081
-855.563 176.439 -17.829 -4.849 .002 LUMO -854.936
-.045 .053 -1.364 -.852 .422 Entropi -.060
-.233 .065 -1.148 -3.567 .009 Dipole -.187
.000 .000 -.309 -1.236 .256 Etotal .000
-3.240 1.708 -7.417 -1.897 .100 MR -3.072

.113 .070 7.178 1.622 .149 ConnoluExs .112
olubeArea
.049 .015 5.355 3.220 .015 ConnolyAcc .043

esibleArea
-3.222E-06 .000 -3.273 -3.511 .010 Babalonind -2.872E-06

ex
Standardize
-73.324 15.385 -4.766 .002 1 (Constant) -75.312
-1.610 .361 -3.777 -4.457 .003 LogP -1.482

-15.795 7.475 -1.643 -2.113 .072 Ovality -13.616
735.441 155.533 19.658 4.729 .002 HOMO 752.444
-817.298 179.856 -17.456 -4.544 .003 LUMO -838.124
-.027 .058 -.833 -.460 .660 Entropi -.031
-.247 .067 -1.287 -3.706 .008 Dipole -.228
.000 .000 -.267 -1.020 .342 Etotal .000
-2.524 1.959 -5.993 -1.288 .239 MR -2.759
.084 .080 5.501 1.039 .333 ConnoluExs .097
olubeArea
.053 .016 6.022 3.325 .013 ConnolyAcc .045

esibleArea
-3.607E-06 .000 -3.846 -3.430 .011 Babalonind -3.323E-06

ex
Standardize
-74.065 14.302 -5.179 .001 1 (Constant) -75.527
-1.213 .337 -2.891 -3.602 .009 LogP -1.449

-14.807 6.872 -1.491 -2.155 .068 Ovality -14.476
751.705 142.239 20.147 5.285 .001 HOMO 762.781

-847.848 162.296 -18.247 -5.224 .001 LUMO -853.182
-.033 .050 -.924 -.656 .533 Entropi -.045
-.246 .061 -1.270 -4.025 .005 Dipole -.231
.000 .000 -.396 -1.612 .151 Etotal .000
-4.171 1.772 -9.397 -2.354 .051 MR -3.221
.146 .070 8.931 2.078 .076 ConnoluExs .112
olubeArea
.043 .015 4.559 2.835 .025 ConnolyAcc .049
esibleArea
-3.093E-06 .000 -3.145 -3.706 .008 Babalonind -3.202E-06

ex
Standardize
-75.792 15.546 -4.875 .002 1 (Constant) -75.123
-1.455 .287 -3.222 -5.077 .001 LogP -1.393

-14.709 7.641 -1.438 -1.925 .096 Ovality -15.742
766.702 155.241 19.885 4.939 .002 HOMO 810.532
-857.791 177.809 -17.923 -4.824 .002 LUMO -900.813
-.047 .053 -1.382 -.885 .405 Entropi -.050
-.234 .066 -1.093 -3.527 .010 Dipole -.265
.000 .000 -.311 -1.240 .255 Etotal .000
-3.240 1.706 -7.205 -1.899 .099 MR -3.928

.113 .070 7.074 1.626 .148 ConnoluExs .129
olubeArea
.049 .016 5.252 3.146 .016 ConnolyAcc .050

esibleArea
-3.224E-06 .000 -3.268 -3.543 .009 Babalonind -2.978E-06

ex
y-yrata (y-yrata)2
y-y' (y-y')2 ∑(y-y')2 yrata ∑(y-yrata)2 q2
-0.43594 0.19005 0.8141 -0.6331 0.40082
0.23111 0.05341 0.8141 0.1229 0.0151
-0.02529 0.00064 0.8141 0.0329 0.00108
0.63045 0.39747 0.8141 -0.2651 0.07028
-0.95121 0.90481 0.8141 -0.2861 0.08185
-0.71997 0.51836 0.8141 -1.5351 2.35653
0.10074 0.01015 0.8141 0.5029 0.25291
-0.31484 0.09913 0.8141 0.5349 0.28612
0.25249 0.06375 0.8141 0.5139 0.26409
0.0382 0.00146 0.8141 -0.2441 0.05958
6.03929 5.05105 -0.19565
1.0446 1.09119 0.8141 -0.4821 0.23242
0.91976 0.84595 0.8141 0.4729 0.22363
0.64255 0.41287 0.8141 0.5769 0.33281
0.03069 0.00094 0.8141 0.3249 0.10556
-0.35214 0.124 0.8141 0.2939 0.08638
0.75449 0.56926 0.8141 0.1029 0.01059
-0.20015 0.04006 0.8141 0.2529 0.06396
-0.03935 0.00155 0.8141 0.1679 0.02819
-0.43481 0.18906 0.8141 0.2439 0.05949
0.72469 0.52517 0.8141 0.3459 0.11965
ed ed
Unstandardized Coefficient Unstandardized Coefficient
Coefficients s Coefficients s
Std. Error Beta t Sig. Model B Std. Error Beta
14.279 -5.759 .001 1 (Constant) -89.812 21.035
.254 -3.642 -5.974 .001 LogP -1.382 .280 -3.325

8.043 -.722 -.952 .373 Ovality 3.006 20.005 .306
134.949 19.452 5.677 .001 HOMO 793.526 148.660 19.983
154.348 -17.397 -5.539 .001 LUMO -889.771 170.378 -17.908
.047 -1.765 -1.272 .244 Entropi -.103 .079 -3.087
.065 -.952 -2.880 .024 Dipole -.271 .074 -1.364
.000 -.363 -1.623 .149 Etotal .000 .000 -.460
1.498 -7.093 -2.051 .079 MR -4.403 2.036 -10.176

.061 7.110 1.842 .108 ConnoluEx .197 .111 12.528
solubeAre
a
.014 4.626 3.137 .016 ConnolyAc .019 .036 2.023
cesibleAre
a
.000 -2.927 -3.497 .010 Babalonind -2.844E-06 .000 -2.907
ex
ed ed
15.423 -4.883 .002 1 (Constant) -75.837 15.667
.300 -3.598 -4.944 .002 LogP -1.468 .339 -3.454

8.003 -1.377 -1.701 .133 Ovality -14.541 7.470 -1.439
158.389 20.055 4.751 .002 HOMO 763.032 155.385 19.579
184.024 -17.821 -4.554 .003 LUMO -853.455 177.614 -17.597
.071 -.960 -.444 .670 Entropi -.045 .054 -1.312
.067 -1.181 -3.427 .011 Dipole -.234 .066 -1.183
.000 -.289 -1.052 .328 Etotal .000 .000 -.306
2.303 -6.566 -1.198 .270 MR -3.167 1.886 -6.957
.086 6.317 1.130 .296 ConnoluEx .111 .073 6.749
solubeAre
a
.020 4.901 2.205 .063 ConnolyAc .049 .015 5.190
cesibleAre
a
.000 -3.498 -3.427 .011 Babalonind -3.261E-06 .000 -3.331
ex
ed ed
15.537 -4.861 .002 1 (Constant) -78.233 14.796
.290 -3.400 -4.999 .002 LogP -1.506 .274 -3.444

7.500 -1.450 -1.930 .095 Ovality -15.132 7.046 -1.456
156.014 18.990 4.889 .002 HOMO 779.254 145.685 19.363

178.271 -17.118 -4.786 .002 LUMO -868.957 166.342 -17.520
.054 -1.307 -.839 .429 Entropi -.027 .053 -.772
.070 -1.141 -3.316 .013 Dipole -.242 .062 -1.226
.000 -.315 -1.242 .254 Etotal .000 .000 -.291
1.717 -7.008 -1.875 .103 MR -3.083 1.612 -6.919
.071 6.718 1.576 .159 ConnoluEx .104 .066 6.463
solubeAre
.015 5.160 3.223 .015 ConnolyAc
a .050 .014 5.276
cesibleAre
a
.000 -3.157 -3.538 .009 Babalonind -3.602E-06 .000 -3.681
ex
ed ed
14.494 -5.183 .001 1 (Constant) -69.328 18.985
.274 -3.270 -5.085 .001 LogP -1.382 .308 -3.446

7.092 -1.573 -2.220 .062 Ovality -12.040 8.596 -1.261
151.352 20.895 5.355 .001 HOMO 699.205 192.066 17.480
171.161 -18.765 -5.263 .001 LUMO -777.368 223.085 -15.533
.049 -1.522 -1.024 .340 Entropi -.038 .054 -1.104
.069 -1.232 -3.846 .006 Dipole -.206 .080 -1.100
.000 -.430 -1.638 .146 Etotal .000 .000 -.322
1.740 -9.114 -2.258 .059 MR -2.797 1.851 -6.411

.067 8.311 1.925 .096 ConnoluEx .098 .073 6.150
solubeAre
a
.014 5.500 3.520 .010 ConnolyAc .042 .020 4.631
cesibleAre
a
.000 -3.028 -3.408 .011 Babalonind -2.798E-06 .000 -2.754
ex
Dipole Connoly
Entropi Etotal Connoly
Log_P ovality LUMO HOMO Moment MR Exsolube
(Kcal/mol) (Kcal/Mol) accesible area
(Debye) area
3.39 1.506 -0.112 -0.202 175.608 9.616 -1575.75 11.644 315.418 624.139
3.817 1.569 -0.111 -0.202 186.057 10.008 -1575.75 11.644 318.643 652.712
3.817 1.564 -0.109 -0.2 183.534 9.724 -1575.75 11.644 318.113 654.616
4.187 1.499 -0.123 -0.213 176.127 5.628 -2416.78 11.7 309.849 618.246
4.187 1.599 -0.125 -0.215 178.895 4.76 -2415.28 11.7 311.653 645.406
4.187 1.552 -0.124 -0.213 178.28 8.213 -2415.28 11.7 312.14 644.801
2.748 1.529 -0.106 -0.197 187.626 12.503 -1726.11 11.95 331.715 650.426
2.748 1.575 -0.107 -0.197 188.945 7.947 -1726.1 11.95 329.101 674.509
3.604 1.639 -0.106 -0.196 204.68 8.357 -1804.72 12.878 363.578 746.984
3.265 1.533 -0.12 -0.21 172.238 8.443 -1695.56 10.747 288.448 611.99
4.534 1.559 -0.122 -0.212 183.067 8.193 -6639.08 12.27 324.148 660.359
2.732 1.568 -0.137 -0.226 192.013 4.658 -1905.97 11.939 322.177 654.677
2.943 1.524 -0.113 -0.204 162.907 9.093 -1497.13 10.716 281.516 600.601
5.627 1.633 -0.09 -0.187 214.049 3.845 -1846 14.51 393.351 764.017
6.058 1.663 -0.09 -0.188 213.535 5.175 -1806.7 14.044 379.47 760.039
6.058 1.659 -0.089 -0.186 209.421 5.518 -1806.7 14.044 379.232 759.46
6.428 1.654 -0.104 -0.202 207.245 5.756 -2647.23 14.099 372.461 752.708
6.428 1.648 -0.103 -0.2 206.662 2.339 -2647.23 14.099 372.93 751.62
5.506 1.63 -0.099 -0.196 201.122 2.212 -1926.5 13.148 349.256 719.286
4.989 1.627 -0.085 -0.182 217.977 7.059 -1957.06 14.35 392.49 757.689
tsa
t Sig.
-4.270 .004
-4.937 .002
.150 .885
5.338 .001
-5.222 .001
-1.314 .230
-3.665 .008
-1.619 .150
-2.163 .067
1.773 .119
.520 .619
-3.043 .019
tsa
t Sig.
-4.841 .002
-4.334 .003
-1.947 .093
4.911 .002
-4.805 .002
-.834 .432
-3.547 .009
-1.150 .288
-1.679 .137
1.533 .169
3.218 .015
-3.012 .020
tsa
t Sig.
-5.288 .001
-5.495 .001
-2.147 .069
5.349 .001
-5.224 .001
-.500 .632
-3.901 .006
-1.218 .263
-1.913 .097
1.576 .159
3.488 .010
-3.837 .006
tsa
t Sig.
-3.652 .008
-4.492 .003
-1.401 .204
3.640 .008
-3.485 .010
-.699 .507
-2.568 .037
-1.247 .252
-1.511 .175
1.341 .222
2.131 .071
-2.424 .046
babalon index
856029
873167
889891
856029
873167
889891
1172658
1253682
1737874
889891
889891
1636812
621539
2176872
1880243
1906105
1880243
1906105
1906105
2389158
kode
2a 0.181 -67.554 3.39 -1.492 1.506 -16.781 -0.112 678.366
2b 0.937 -69.107 3.817 -1.502 1.569 -16.316 -0.111 688.316
2c 0.847 -69.805 3.817 -1.494 1.564 -16.337 -0.109 695.415
2d 0.549 -73.473 4.187 -1.562 1.499 -10.952 -0.123 674.572
2e 0.528 -68.894 4.187 -1.500 1.599 -17.615 -0.125 696.725
2f -0.721 -51.777 4.187 -1.226 1.552 -14.627 -0.124 489.845
2g 1.317 -65.750 2.748 -1.462 1.529 -15.979 -0.106 655.573
2i 1.349 -69.838 2.748 -1.683 1.575 -16.971 -0.107 693.241
2j 1.328 -72.724 3.604 -1.528 1.639 -13.350 -0.106 713.263
2k 0.57 -70.638 3.265 -1.547 1.533 -16.144 -0.12 691.517
2l 0.332 -68.750 4.534 -1.465 1.559 -16.268 -0.122 672.461
2m 1.287 -65.263 2.732 -1.423 1.568 -16.853 -0.137 676.007
2n 1.391 -69.747 2.943 -1.211 1.524 -15.985 -0.113 700.910
3a 1.139 -69.556 5.627 -1.483 1.633 -15.945 -0.09 689.944
3b 1.108 -75.696 6.058 -1.539 1.663 -16.096 -0.09 745.716
3c 0.917 -77.752 6.058 -1.653 1.659 -20.723 -0.089 795.125
3d 1.067 -70.553 6.428 -1.508 1.654 -16.447 -0.104 696.713
3e 0.982 -69.504 6.428 -1.500 1.648 -16.293 -0.103 691.509
3f 1.058 -68.489 5.506 -1.449 1.63 -17.490 -0.099 726.626
3g 1.16 -62.430 4.989 -1.391 1.627 -12.401 -0.085 620.403
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -67.554 13.266 -5.092 .001 1
LogP -1.492 .266 -3.649 -5.614 .001

Ovality -16.781 6.852 -1.656 -2.449 .040
HOMO 678.366 123.517 18.331 5.492 .001
LUMO -754.468 139.551 -16.377 -5.406 .001
Dipole -.224 .061 -1.150 -3.658 .006
Etotal -7.727E-05 .000 -.166 -.759 .470
MR -2.052 1.144 -4.890 -1.794 .111
ConnoluExs .062 .039 4.108 1.610 .146
olubeArea
ConnolyAcc .050 .014 5.560 3.514 .008

esibleArea
Babalonind -3.630E-06 .000 -3.826 -4.851 .001

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -51.777 13.852 -3.738 .006 1
LogP -1.226 .258 -3.973 -4.744 .001

Ovality -14.627 5.773 -1.988 -2.534 .035
HOMO 489.845 140.922 16.700 3.476 .008
LUMO -552.751 155.539 -15.170 -3.554 .007
Dipole -.146 .064 -1.001 -2.297 .051
Etotal 1.977E-05 .000 .056 .197 .848
MR -.932 1.121 -2.902 -.831 .430
ConnoluExs .017 .039 1.459 .433 .677

olubeArea
ConnolyAcc .050 .012 7.321 4.162 .003

esibleArea
Babalonind -2.895E-06 .000 -3.993 -4.081 .004

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -68.750 13.543 -5.076 .001 1
1 1
LogP -1.465 .284 -3.579 -5.165 .001

Ovality -16.268 7.022 -1.673 -2.317 .049
HOMO 672.461 132.789 17.427 5.064 .001
LUMO -752.680 146.957 -15.649 -5.122 .001
Dipole -.220 .064 -1.136 -3.450 .009
Etotal 7.508E-05 .000 .052 .190 .854
MR -1.992 1.233 -4.727 -1.615 .145
ConnoluExs .059 .041 3.842 1.428 .191
olubeArea
ConnolyAcc .051 .015 5.704 3.480 .008

esibleArea
Babalonind -3.579E-06 .000 -3.720 -4.654 .002

ex
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -77.752 9.395 -8.276 .000 1
LogP -1.653 .190 -3.753 -8.710 .000

Ovality -20.723 4.920 -1.992 -4.212 .003
HOMO 795.125 90.760 19.490 8.761 .000
LUMO -889.930 102.975 -17.559 -8.642 .000
Dipole -.255 .043 -1.288 -5.895 .000
Etotal .000 .000 -.290 -2.009 .079
MR -2.729 .804 -6.080 -3.394 .009
ConnoluExs .080 .027 4.957 2.953 .018
olubeArea
ConnolyAcc .058 .010 6.094 5.753 .000

esibleArea
Babalonind -3.983E-06 .000 -4.031 -7.505 .000

ex
Dipole Etotal Connoly
HOMO Moment (Kcal/Mo MR Exsolube
koefisien (Debye) koefisien l) koefisien koefisien area
-0.202 -754.468 9.616 -.224 -1575.75 -7.727E-05 11.644 -2.052 315.418
-0.202 -765.484 10.008 -.225 -1575.75 -9.695E-05 11.644 -2.132 318.643
-0.2 -773.590 9.724 -.225 -1575.75 -9.751E-05 11.644 -2.230 318.113
-0.213 -747.634 5.628 -.185 -2416.78 .000 11.7 -1.776 309.849
-0.215 -775.276 4.76 -.222 -2415.28 -9.715E-05 11.7 -2.183 311.653
-0.213 -552.751 8.213 -.146 -2415.28 1.977E-05 11.7 -.932 312.14
-0.197 -728.324 12.503 -.229 -1726.11 -8.475E-05 11.95 -1.969 331.715
-0.197 -766.479 7.947 -.248 -1726.1 -9.347E-05 11.95 -1.816 329.101
-0.196 -789.344 8.357 -.221 -1804.72 .000 12.878 -1.897 363.578
-0.21 -769.641 8.443 -.228 -1695.56 -8.976E-05 10.747 -2.026 288.448
-0.212 -752.680 8.193 -.220 -6639.08 7.508E-05 12.27 -1.992 324.148
-0.226 -743.878 4.658 -.225 -1905.97 .000 11.939 -2.206 322.177
-0.204 -789.186 9.093 -.242 -1497.13 .000 10.716 -3.589 281.516
-0.187 -767.869 3.845 -.219 -1846 -9.967E-05 14.51 -2.192 393.351
-0.188 -828.834 5.175 -.240 -1806.7 .000 14.044 -2.525 379.47
-0.186 -889.930 5.518 -.255 -1806.7 .000 14.044 -2.729 379.232
-0.202 -776.338 5.756 -.219 -2647.23 -9.237E-05 14.099 -2.125 372.461
-0.2 -769.234 2.339 -.225 -2647.23 -9.711E-05 14.099 -2.167 372.93
-0.196 -802.872 2.212 -.253 -1926.5 .000 13.148 -2.708 349.256
-0.182 -684.354 7.059 -.190 -1957.06 .000 14.35 -1.841 392.49
Coefficientsa Co
Standardize
Unstandardized d
LogP -1.502 .278 -3.575 -5.397 .001 LogP

Ovality -16.316 7.149 -1.649 -2.282 .052 Ovality
HOMO 688.316 131.110 17.901 5.250 .001 HOMO
LUMO -765.484 148.357 -15.980 -5.160 .001 LUMO
Dipole -.225 .064 -1.102 -3.529 .008 Dipole
Etotal -9.695E-05 .000 -.200 -.939 .375 Etotal
MR -2.132 1.246 -4.886 -1.711 .125 MR
olubeArea olubeArea


ex ex
Coefficientsa Co
Standardize
Unstandardized d
LogP -1.462 .280 -3.418 -5.229 .001 LogP

Ovality -15.979 6.990 -1.606 -2.286 .052 Ovality
HOMO 655.573 140.413 17.453 4.669 .002 HOMO
LUMO -728.324 158.862 -15.503 -4.585 .002 LUMO
Dipole -.229 .063 -1.046 -3.637 .007 Dipole
Etotal -8.475E-05 .000 -.180 -.818 .437 Etotal
MR -1.969 1.214 -4.659 -1.621 .144 MR

olubeArea olubeArea


ex ex
Coefficientsa Co
Standardize
Unstandardized d
1
LogP -1.423 .299 -3.313 -4.758 .001 LogP

Ovality -16.853 7.030 -1.738 -2.397 .043 Ovality
HOMO 676.007 127.485 15.767 5.303 .001 HOMO
LUMO -743.878 147.166 -13.542 -5.055 .001 LUMO
Dipole -.225 .062 -1.147 -3.616 .007 Dipole
Etotal .000 .000 -.226 -1.043 .327 Etotal
MR -2.206 1.159 -5.205 -1.904 .093 MR
olubeArea olubeArea


ex ex
Coefficientsa Co
Standardize
Unstandardized d
LogP -1.508 .285 -3.351 -5.299 .001 LogP

Ovality -16.447 7.271 -1.601 -2.262 .054 Ovality
HOMO 696.713 134.147 18.161 5.194 .001 HOMO
LUMO -776.338 154.811 -16.284 -5.015 .001 LUMO
Dipole -.219 .076 -1.113 -2.896 .020 Dipole
Etotal -9.237E-05 .000 -.192 -.841 .425 Etotal
MR -2.125 1.228 -4.744 -1.731 .122 MR
olubeArea olubeArea


ex ex
Connoly
babalon
accesible
koefisien area koefisien index koefisien y y' y-y' (y-y')2
.062 624.139 .050 856029 -3.630E-06 0.181 0.46532 -0.28432 0.08084
.062 652.712 .051 873167 -3.580E-06 0.937 0.9028 0.0342 0.00117
.065 654.616 .051 889891 -3.612E-06 0.847 0.92278 -0.07578 0.00574
.051 618.246 .047 856029 -3.403E-06 0.549 0.02568 0.52332 0.27387
.062 645.406 .053 873167 -3.581E-06 0.528 0.44323 0.08477 0.00719
.017 644.801 .050 889891 -2.895E-06 -0.721 0.05395 -0.77495 0.60055
.054 650.426 .052 1172658 -3.506E-06 1.317 1.07746 0.23954 0.05738
.052 674.509 .056 1253682 -3.907E-06 1.349 1.76808 -0.41908 0.17563
.064 746.984 .041 1737874 -3.576E-06 1.328 0.82752 0.50048 0.25048
.062 611.99 .051 889891 -3.730E-06 0.57 0.44404 0.12596 0.01586
.059 660.359 .051 889891 -3.579E-06 0.332 -0.39553 0.72753 0.5293
.062 654.677 .052 1636812 -3.676E-06 1.287 0.88105 0.40595 0.1648
.118 600.601 .043 621539 -3.331E-06 1.391 0.65956 0.73144 0.535
.063 764.017 .051 2176872 -3.541E-06 1.139 1.03713 0.10187 0.01038
.078 760.039 .051 1880243 -3.867E-06 1.108 1.52899 -0.42099 0.17724
.080 759.46 .058 1906105 -3.983E-06 0.917 0.16588 0.75112 0.56418
.062 752.708 .052 1880243 -3.616E-06 1.067 1.13523 -0.06823 0.00466
.063 751.62 .051 1906105 -3.596E-06 0.982 0.99244 -0.01044 0.00011
.074 719.286 .052 1906105 -3.413E-06 1.058 1.45374 -0.39574 0.15661
.056 757.689 .041 2389158 -2.932E-06 1.16 0.55249 0.60751 0.36907
Standardize
-69.805 13.647 -5.115 .001 1 (Constant) -73.473
-1.494 .277 -3.550 -5.394 .001 LogP -1.562

-16.337 7.100 -1.646 -2.301 .050 Ovality -10.952
695.415 128.659 18.074 5.405 .001 HOMO 674.572
-773.590 145.380 -16.121 -5.321 .001 LUMO -747.634
-.225 .064 -1.109 -3.541 .008 Dipole -.185
-9.751E-05 .000 -.201 -.949 .371 Etotal .000
-2.230 1.209 -5.105 -1.845 .102 MR -1.776
.065 .041 4.155 1.597 .149 ConnoluEx .051
solubeAre
a
.051 .015 5.573 3.450 .009 ConnolyAc .047
cesibleAre
a
-3.612E-06 .000 -3.669 -4.621 .002 Babalonind -3.403E-06
ex
Standardize
-69.838 12.711 -5.494 .001 1 (Constant) -72.724
-1.683 .308 -3.948 -5.457 .001 LogP -1.528

-16.971 6.669 -1.765 -2.545 .034 Ovality -13.350
693.241 119.223 18.530 5.815 .000 HOMO 713.263
-766.479 134.720 -16.370 -5.689 .000 LUMO -789.344
-.248 .063 -1.293 -3.922 .004 Dipole -.221
-9.347E-05 .000 -.199 -.971 .360 Etotal .000
-1.816 1.151 -4.313 -1.578 .153 MR -1.897
.052 .039 3.411 1.324 .222 ConnoluEx .064

solubeAre
a
.056 .014 6.277 3.835 .005 ConnolyAc .041
cesibleAre
a
-3.907E-06 .000 -4.167 -4.994 .001 Babalonind -3.576E-06
ex
Standardize
-69.747 12.238 -5.699 .000 1 (Constant) -69.556
1
-1.211 .325 -2.887 -3.731 .006 LogP -1.483

-15.985 6.393 -1.610 -2.501 .037 Ovality -15.945
700.910 115.018 18.785 6.094 .000 HOMO 689.944
-789.186 130.560 -16.985 -6.045 .000 LUMO -767.869
-.242 .059 -1.251 -4.131 .003 Dipole -.219
.000 .000 -.331 -1.528 .165 Etotal -9.967E-05
-3.589 1.479 -8.086 -2.427 .041 MR -2.192
.118 .053 7.193 2.205 .059 ConnoluEx .063
solubeAre
a
.043 .015 4.600 2.970 .018 ConnolyAc .051
cesibleAre
a
-3.331E-06 .000 -3.387 -4.599 .002 Babalonind -3.541E-06
ex
Standardize
-69.504 13.641 -5.095 .001 1 (Constant) -68.489
-1.500 .278 -3.321 -5.390 .001 LogP -1.449

-16.293 7.328 -1.593 -2.223 .057 Ovality -17.490
691.509 128.182 17.935 5.395 .001 HOMO 726.626
-769.234 145.008 -16.073 -5.305 .001 LUMO -802.872
-.225 .065 -1.049 -3.477 .008 Dipole -.253
-9.711E-05 .000 -.201 -.936 .377 Etotal .000
-2.167 1.186 -4.821 -1.828 .105 MR -2.708
.063 .041 3.964 1.567 .156 ConnoluEx .074
solubeAre
a
.051 .015 5.419 3.312 .011 ConnolyAc .052
cesibleAre
a
-3.596E-06 .000 -3.645 -4.516 .002 Babalonind -3.413E-06
ex
y-yrata (y-yrata)2
Log_P ovality LUMO
∑(y-y')2 yrata ∑(y-yrata)2 q2
0.8141 -0.6331 0.40082 3.39 1.506 -0.112
0.8141 0.1229 0.0151 3.817 1.569 -0.111
0.8141 0.0329 0.00108 3.817 1.564 -0.109
0.8141 -0.2651 0.07028 4.187 1.499 -0.123
0.8141 -0.2861 0.08185 4.187 1.599 -0.125
0.8141 -1.5351 2.35653 4.187 1.552 -0.124
0.8141 0.5029 0.25291 2.748 1.529 -0.106
0.8141 0.5349 0.28612 2.748 1.575 -0.107
0.8141 0.5139 0.26409 3.604 1.639 -0.106
0.8141 -0.2441 0.05958 3.265 1.533 -0.12
3.98005 5.05105 0.21203
0.8141 -0.4821 0.23242 4.534 1.559 -0.122
0.8141 0.4729 0.22363 2.732 1.568 -0.137
0.8141 0.5769 0.33281 2.943 1.524 -0.113
0.8141 0.3249 0.10556 5.627 1.633 -0.09
0.8141 0.2939 0.08638 6.058 1.663 -0.09
0.8141 0.1029 0.01059 6.058 1.659 -0.089
0.8141 0.2529 0.06396 6.428 1.654 -0.104
0.8141 0.1679 0.02819 6.428 1.648 -0.103
0.8141 0.2439 0.05949 5.506 1.63 -0.099
0.8141 0.3459 0.11965 4.989 1.627 -0.085
Standardiz
Standardize ed
Unstandardized d Unstandardized Coefficient
Coefficients Coefficients Coefficients s
12.980 -5.661 .000 1 (Constant) -68.894 14.367
.260 -3.755 -6.001 .000 LogP -1.500 .277 -3.610

7.903 -1.032 -1.386 .203 Ovality -17.615 12.965 -1.794
118.489 17.129 5.693 .000 HOMO 696.725 134.880 17.546
134.141 -15.214 -5.574 .001 LUMO -775.276 152.940 -15.604
.067 -.938 -2.738 .026 Dipole -.222 .067 -1.116
.000 -.217 -1.089 .308 Etotal -9.715E-05 .000 -.203
1.139 -4.099 -1.560 .157 MR -2.183 1.187 -5.046
.039 3.221 1.317 .224 ConnoluEx .062 .043 3.912
solubeAre
a
.014 4.978 3.312 .011 ConnolyAc .053 .025 5.840
cesibleAre
a
.000 -3.469 -4.636 .002 Babalonind -3.581E-06 .000 -3.660
ex
Standardiz
Standardize ed
13.543 -5.370 .001 1 (Constant) -70.638 14.096
.267 -3.710 -5.730 .000 LogP -1.547 .319 -3.639

7.569 -1.350 -1.764 .116 Ovality -16.144 7.080 -1.598
124.746 19.010 5.718 .000 HOMO 691.517 127.061 17.744
140.012 -16.783 -5.638 .000 LUMO -769.641 143.598 -15.869
.061 -1.142 -3.614 .007 Dipole -.228 .064 -1.153
.000 -.217 -1.033 .332 Etotal -8.976E-05 .000 -.187
1.174 -4.514 -1.616 .145 MR -2.026 1.272 -4.451
.039 4.129 1.653 .137 ConnoluEx .062 .041 3.733

solubeAre
a
.018 4.531 2.319 .049 ConnolyAc .051 .015 5.405
cesibleAre
a
.000 -3.765 -4.804 .001 Babalonind -3.730E-06 .000 -3.811
ex
Standardiz
Standardize ed
13.555 -5.131 .001 1 (Constant) -75.696 13.231
1
.282 -3.480 -5.267 .001 LogP -1.539 .253 -3.521

7.157 -1.597 -2.228 .056 Ovality -16.096 6.452 -1.549
127.222 17.177 5.423 .001 HOMO 745.716 123.125 18.530
143.709 -15.406 -5.343 .001 LUMO -828.834 138.723 -16.711
.067 -1.080 -3.273 .011 Dipole -.240 .059 -1.214
.000 -.209 -.968 .361 Etotal .000 .000 -.231
1.180 -4.770 -1.857 .100 MR -2.525 1.107 -5.666
.040 3.794 1.576 .154 ConnoluEx .078 .038 4.832
solubeAre
a
.015 5.341 3.431 .009 ConnolyAc .051 .013 5.394
cesibleAre
a
.000 -3.491 -4.454 .002 Babalonind -3.867E-06 .000 -3.953
ex
Standardiz
Standardize ed
13.004 -5.267 .001 1 (Constant) -62.430 15.689
.269 -3.402 -5.382 .001 LogP -1.391 .297 -3.468

6.904 -1.748 -2.533 .035 Ovality -12.401 8.301 -1.298
127.618 18.732 5.694 .000 HOMO 620.403 150.416 15.510
142.348 -16.724 -5.640 .000 LUMO -684.354 173.199 -13.674
.068 -1.177 -3.715 .006 Dipole -.190 .074 -1.014
.000 -.299 -1.300 .230 Etotal .000 .000 -.234
1.271 -6.283 -2.130 .066 MR -1.841 1.206 -4.220
.040 4.757 1.849 .102 ConnoluEx .056 .040 3.499
solubeAre
a
.014 5.713 3.678 .006 ConnolyAc .041 .019 4.500
cesibleAre
a
.000 -3.470 -4.455 .002 Babalonind -2.932E-06 .000 -2.885
ex
Dipole Connoly
Etotal Connoly
HOMO Moment MR Exsolube babalon index
(Kcal/Mol) accesible area
(Debye) area
-0.202 9.616 -1575.75 11.644 315.418 624.139 856029

-0.202 10.008 -1575.75 11.644 318.643 652.712 873167
-0.2 9.724 -1575.75 11.644 318.113 654.616 889891
-0.213 5.628 -2416.78 11.7 309.849 618.246 856029
-0.215 4.76 -2415.28 11.7 311.653 645.406 873167
-0.213 8.213 -2415.28 11.7 312.14 644.801 889891
-0.197 12.503 -1726.11 11.95 331.715 650.426 1172658
-0.197 7.947 -1726.1 11.95 329.101 674.509 1253682
-0.196 8.357 -1804.72 12.878 363.578 746.984 1737874
-0.21 8.443 -1695.56 10.747 288.448 611.99 889891
-0.212 8.193 -6639.08 12.27 324.148 660.359 889891
-0.226 4.658 -1905.97 11.939 322.177 654.677 1636812
-0.204 9.093 -1497.13 10.716 281.516 600.601 621539
-0.187 3.845 -1846 14.51 393.351 764.017 2176872
-0.188 5.175 -1806.7 14.044 379.47 760.039 1880243
-0.186 5.518 -1806.7 14.044 379.232 759.46 1906105
-0.202 5.756 -2647.23 14.099 372.461 752.708 1880243
-0.2 2.339 -2647.23 14.099 372.93 751.62 1906105
-0.196 2.212 -1926.5 13.148 349.256 719.286 1906105
-0.182 7.059 -1957.06 14.35 392.49 757.689 2389158
tsa
t Sig.
-4.795 .001
-5.423 .001
-1.359 .211
5.166 .001
-5.069 .001
-3.331 .010
-.943 .373
-1.839 .103
1.421 .193
2.159 .063
-4.583 .002
tsa
t Sig.
-5.011 .001
-4.849 .001
-2.280 .052
5.442 .001
-5.360 .001
-3.545 .008
-.848 .421
-1.593 .150
1.516 .168
3.462 .009
-4.115 .003
tsa
t Sig.
-5.721 .000
-6.085 .000
-2.495 .037
6.057 .000
-5.975 .000
-4.070 .004
-1.174 .274
-2.280 .052
2.041 .076
3.792 .005
-5.247 .001
tsa
t Sig.
-3.979 .004
-4.677 .002
-1.494 .174
4.125 .003
-3.951 .004
-2.554 .034
-1.073 .315
-1.526 .165
1.404 .198
2.149 .064
-2.661 .029
kode
2a 0.181 -64.906 3.39 -1.495 1.506 -16.871 -0.112 634.792
2b 0.937 -65.963 3.817 -1.511 1.569 -16.316 -0.111 632.769
2c 0.847 -66.819 3.817 -1.501 1.564 -16.300 -0.109 640.808
2d 0.549 -70.117 4.187 -1.567 1.499 -11.172 -0.123 617.588
2e 0.528 -65.819 4.187 -1.508 1.599 -17.822 -0.125 643.373
2f -0.721 -53.129 4.187 -1.239 1.552 -14.718 -0.124 508.101
2g 1.317 -62.097 2.748 -1.456 1.529 -15.865 -0.106 599.096
2i 1.349 -66.994 2.748 -1.696 1.575 -16.961 -0.107 641.075
2j 1.328 -69.407 3.604 -1.534 1.639 -13.494 -0.106 654.946
2k 0.57 -68.871 3.265 -1.587 1.533 -16.044 -0.12 644.535
2l 0.332 -69.199 4.534 -1.479 1.559 -16.258 -0.122 682.862
2m 1.287 -63.132 2.732 -1.450 1.568 -16.660 -0.137 621.551
2n 1.391 -65.678 2.943 -1.352 1.524 -16.053 -0.113 624.302
3a 1.139 -66.504 5.627 -1.495 1.633 -15.987 -0.09 634.835
3b 1.108 -71.771 6.058 -1.543 1.663 -16.068 -0.09 679.484
3c 0.917 -72.630 6.058 -1.644 1.659 -20.132 -0.089 707.148
3d 1.067 -70.415 6.428 -1.534 1.654 -16.870 -0.104 663.320
3e 0.982 -66.654 6.428 -1.510 1.648 -16.442 -0.103 638.939
3f 1.058 -65.658 5.506 -1.490 1.63 -16.635 -0.099 640.058
3g 0.116 -60.297 4.989 -1.416 1.627 -12.959 -0.085 572.341
Coefficien
Coefficientsa
tsa
Standardize
Unstandardized d
Coefficients Coefficients Model
Model B Std. Error Beta t Sig.
1 (Constant) -64.906 12.493 -5.195 .001 1
LogP -1.495 .259 -3.659 -5.767 .000

1
Ovality -16.871 6.688 -1.665 -2.523 .033

HOMO 634.792 106.740 17.153 5.947 .000
LUMO -709.264 123.178 -15.396 -5.758 .000
Dipole -.206 .055 -1.062 -3.725 .005
MR -1.506 .868 -3.590 -1.735 .117
ConnoluExs .046 .031 3.008 1.468 .176
olubeArea
ConnolyAcc .051 .014 5.685 3.702 .005

esibleArea
Babalonind -3.661E-06 .000 -3.859 -5.020 .001

ex
Coefficientsa C
Standardize
Unstandardized d
1 (Constant) -53.129 11.377 -4.670 .001 1
LogP -1.239 .235 -4.017 -5.262 .001

Ovality -14.718 5.438 -2.000 -2.706 .024
HOMO 508.101 100.489 17.322 5.056 .001
LUMO -572.028 114.411 -15.699 -5.000 .001
Dipole -.153 .049 -1.051 -3.144 .012
MR -1.094 .720 -3.408 -1.519 .163
ConnoluExs .023 .026 1.932 .862 .411
olubeArea
ConnolyAcc .050 .011 7.295 4.400 .002

esibleArea
Babalonind -2.928E-06 .000 -4.038 -4.490 .002

ex
Coefficientsa C
Standardize
Unstandardized d
1 (Constant) -69.199 12.601 -5.491 .000 1
LogP -1.479 .259 -3.612 -5.699 .000

Ovality -16.258 6.635 -1.672 -2.450 .037
HOMO 682.862 114.319 17.697 5.973 .000
LUMO -762.118 130.693 -15.845 -5.831 .000
Dipole -.223 .058 -1.152 -3.826 .004
MR -2.100 1.034 -4.983 -2.030 .073
ConnoluExs .062 .036 4.041 1.728 .118
olubeArea
ConnolyAcc .051 .014 5.690 3.677 .005

esibleArea
Babalonind -3.582E-06 .000 -3.723 -4.930 .001

ex
Coefficientsa C
Standardize
Unstandardized d
1 (Constant) -72.630 10.457 -6.946 .000 1
LogP -1.644 .219 -3.734 -7.495 .000

Ovality -20.132 5.680 -1.935 -3.544 .006
HOMO 707.148 91.936 17.334 7.692 .000
LUMO -797.485 106.536 -15.735 -7.486 .000
Dipole -.220 .046 -1.111 -4.805 .001
MR -1.699 .716 -3.786 -2.372 .042
ConnoluExs .048 .025 2.961 1.892 .091
olubeArea
ConnolyAcc .060 .012 6.257 5.123 .001

esibleArea
Babalonind -3.978E-06 .000 -4.026 -6.482 .000

ex
Dipole Connoly Connoly
HOMO Moment MR Exsolube accesible
koefisien (Debye) koefisien koefisien area koefisien area
-0.202 -709.264 9.616 -.206 11.644 -1.506 315.418 .046 624.139
-0.202 -707.986 10.008 -.202 11.644 -1.423 318.643 .040 652.712
-0.2 -717.242 9.724 -.202 11.644 -1.534 318.113 .043 654.616
-0.213 -689.034 5.628 -.163 11.7 -1.058 309.849 .028 618.246
-0.215 -720.359 4.76 -.199 11.7 -1.493 311.653 .039 645.406
-0.213 -572.028 8.213 -.153 11.7 -1.094 312.14 .023 644.801
-0.197 -668.861 12.503 -.212 11.95 -1.329 331.715 .033 650.426
-0.197 -712.502 7.947 -.227 11.95 -1.138 329.101 .030 674.509
-0.196 -729.312 8.357 -.197 12.878 -1.188 363.578 .041 746.984
-0.21 -721.504 8.443 -.210 10.747 -1.324 288.448 .041 611.99
-0.212 -762.118 8.193 -.223 12.27 -2.100 324.148 .062 660.359
-0.226 -690.008 4.658 -.201 11.939 -1.454 322.177 .039 654.677
-0.204 -705.419 9.093 -.204 10.716 -2.021 281.516 .064 600.601
-0.187 -710.915 3.845 -.197 14.51 -1.479 393.351 .041 764.017
-0.188 -760.142 5.175 -.213 14.044 -1.712 379.47 .052 760.039
-0.186 -797.485 5.518 -.220 14.044 -1.699 379.232 .048 759.46
-0.202 -745.869 5.756 -.188 14.099 -1.448 372.461 .040 752.708
-0.2 -715.293 2.339 -.204 14.099 -1.475 372.93 .041 751.62
-0.196 -715.180 2.212 -.208 13.148 -1.548 349.256 .042 719.286
-0.182 -636.542 7.059 -.171 14.35 -1.139 392.49 .033 757.689
Coeffici
ed d
Coefficients Coefficients t Sig.
B Std. Error Beta Model
LogP -1.511 .276 -3.596 -5.467 .000 LogP

1
Ovality -16.316 7.103 -1.649 -2.297 .047 Ovality

HOMO 632.769 116.257 16.457 5.443 .000 HOMO
LUMO -707.986 134.262 -14.779 -5.273 .001 LUMO
Dipole -.202 .059 -.991 -3.450 .007 Dipole
MR -1.423 .985 -3.261 -1.445 .182 MR
olubeArea olubeArea


ex ex
Coefficientsa Coeffici
Standardize
Unstandardized d
LogP -1.456 .274 -3.404 -5.309 .000 LogP

Ovality -15.865 6.859 -1.594 -2.313 .046 Ovality
HOMO 599.096 119.982 15.949 4.993 .001 HOMO
LUMO -668.861 138.620 -14.237 -4.825 .001 LUMO
Dipole -.212 .058 -.966 -3.638 .005 Dipole
MR -1.329 .911 -3.145 -1.458 .179 MR
olubeArea olubeArea


ex ex
Standardize
Unstandardized d
LogP -1.450 .299 -3.376 -4.842 .001 LogP

Ovality -16.660 7.061 -1.718 -2.359 .043 Ovality
HOMO 621.551 116.865 14.497 5.319 .000 HOMO
LUMO -690.008 138.472 -12.561 -4.983 .001 LUMO
Dipole -.201 .058 -1.022 -3.463 .007 Dipole
MR -1.454 .912 -3.431 -1.595 .145 MR
olubeArea olubeArea


ex ex
Standardize
Unstandardized d
LogP -1.534 .278 -3.409 -5.512 .000 LogP

Ovality -16.870 7.135 -1.642 -2.365 .042 Ovality
HOMO 663.320 126.036 17.290 5.263 .001 HOMO
LUMO -745.869 148.045 -15.645 -5.038 .001 LUMO
Dipole -.188 .065 -.956 -2.893 .018 Dipole
MR -1.448 .912 -3.232 -1.588 .147 MR
olubeArea olubeArea


ex ex
babalon
koefisien index koefisien y y' y-y' (y-y')2 ∑(y-y')2 yrata
.051 856029 -3.661E-06 0.181 0.5270016 -0.346 0.119717 0.8141
.053 873167 -3.605E-06 0.937 0.885814 0.051186 0.00262 0.8141
.053 889891 -3.643E-06 0.847 0.9221349 -0.07513 0.005645 0.8141
.049 856029 -3.445E-06 0.549 0.0513084 0.497692 0.247697 0.8141
.056 873167 -3.610E-06 0.528 0.4281353 0.099865 0.009973 0.8141
.050 889891 -2.928E-06 -0.721 0.0129027 -0.7339 0.538613 0.8141
.054 1172658 -3.505E-06 1.317 1.0014443 0.315556 0.099575 0.8141
.057 1253682 -3.947E-06 1.349 1.7822632 -0.43326 0.187717 0.8141
.044 1737874 -3.609E-06 1.328 0.8590905 0.46891 0.219876 0.8141
.053 889891 -3.855E-06 0.57 0.355559 0.214441 0.045985 0.8141
2.70689
.051 889891 -3.582E-06 0.332 -0.099972 0.431972 0.1866 0.8141
.054 1636812 -3.687E-06 1.287 0.9825646 0.304435 0.092681 0.8141
.049 621539 -3.490E-06 1.391 0.9935551 0.397445 0.157962 0.8141
.053 2176872 -3.586E-06 1.139 1.0646422 0.074358 0.005529 0.8141
.053 1880243 -3.876E-06 1.108 1.4894533 -0.38145 0.145507 0.8141
.060 1906105 -3.978E-06 0.917 0.2562417 0.660758 0.436601 0.8141
.055 1880243 -3.697E-06 1.067 1.2845588 -0.21756 0.047332 0.8141
.053 1906105 -3.643E-06 0.982 1.0291481 -0.04715 0.002223 0.8141
.053 1906105 -3.564E-06 1.058 1.1966276 -0.13863 0.019218 0.8141
.044 2389158 -3.068E-06 0.116 0.4845344 -0.36853 0.135818 0.8141
Unstandardized Standardized Unstandardized

-66.819 13.205 -5.060 .001 1 (Constant) -70.117
-1.501 .275 -3.567 -5.453 .000 LogP -1.567

1
-16.300 7.061 -1.642 -2.309 .046 Ovality -11.172

640.808 114.424 16.655 5.600 .000 HOMO 617.588
-717.242 131.954 -14.947 -5.436 .000 LUMO -689.034
-.202 .058 -.996 -3.457 .007 Dipole -.163
-1.534 .955 -3.511 -1.606 .143 MR -1.058
.043 .034 2.759 1.293 .228 ConnoluEx .028
solubeAre
a
.053 .015 5.763 3.616 .006 ConnolyAc .049
cesibleAre
a
-3.643E-06 .000 -3.700 -4.690 .001 Babalonind -3.445E-06
ex

-66.994 12.329 -5.434 .000 1 (Constant) -69.407
-1.696 .307 -3.979 -5.523 .000 LogP -1.534

-16.961 6.648 -1.764 -2.551 .031 Ovality -13.494
641.075 106.082 17.136 6.043 .000 HOMO 654.946
-712.502 122.315 -15.218 -5.825 .000 LUMO -729.312
-.227 .059 -1.184 -3.833 .004 Dipole -.197
-1.138 .912 -2.703 -1.248 .243 MR -1.188
.030 .032 2.001 .943 .370 ConnoluEx .041
solubeAre
a
.057 .014 6.483 4.008 .003 ConnolyAc .044
cesibleAre
a
-3.947E-06 .000 -4.210 -5.069 .001 Babalonind -3.609E-06
ex

-65.678 12.800 -5.131 .001 1 (Constant) -66.504
-1.352 .333 -3.223 -4.055 .003 LogP -1.495

-16.053 6.850 -1.616 -2.343 .044 Ovality -15.987
624.302 110.921 16.732 5.628 .000 HOMO 634.835
-705.419 126.969 -15.182 -5.556 .000 LUMO -710.915
-.204 .057 -1.053 -3.590 .006 Dipole -.197
-2.021 1.141 -4.552 -1.771 .110 MR -1.479
.064 .043 3.908 1.487 .171 ConnoluEx .041
solubeAre
a
.049 .015 5.230 3.269 .010 ConnolyAc .053
cesibleAre
a
-3.490E-06 .000 -3.549 -4.544 .001 Babalonind -3.586E-06
ex

-66.654 13.205 -5.048 .001 1 (Constant) -65.658
-1.510 .276 -3.344 -5.468 .000 LogP -1.490

-16.442 7.276 -1.608 -2.260 .050 Ovality -16.635
638.939 114.424 16.571 5.584 .000 HOMO 640.058
-715.293 132.144 -14.946 -5.413 .000 LUMO -715.180
-.204 .060 -.950 -3.386 .008 Dipole -.208
-1.475 .920 -3.280 -1.603 .143 MR -1.548
.041 .033 2.589 1.266 .237 ConnoluEx .042
solubeAre
a
.053 .015 5.647 3.515 .007 ConnolyAc .053
cesibleAre
a
-3.643E-06 .000 -3.693 -4.618 .001 Babalonind -3.564E-06
ex
y-yrata (y-yrata)2 Dipole
Log_P ovality LUMO HOMO Moment
∑(y-yrata)2 q2 (Debye)
-0.6331 0.400816 3.39 1.506 -0.112 -0.202 9.616
0.1229 0.015104 3.817 1.569 -0.111 -0.202 10.008
0.0329 0.001082 3.817 1.564 -0.109 -0.2 9.724
-0.2651 0.070278 4.187 1.499 -0.123 -0.213 5.628
-0.2861 0.081853 4.187 1.599 -0.125 -0.215 4.76
-1.5351 2.356532 4.187 1.552 -0.124 -0.213 8.213
0.5029 0.252908 2.748 1.529 -0.106 -0.197 12.503
0.5349 0.286118 2.748 1.575 -0.107 -0.197 7.947
0.5139 0.264093 3.604 1.639 -0.106 -0.196 8.357
-0.2441 0.059585 3.265 1.533 -0.12 -0.21 8.443
5.418744 0.500458
-0.4821 0.23242 4.534 1.559 -0.122 -0.212 8.193
0.4729 0.223634 2.732 1.568 -0.137 -0.226 4.658
0.5769 0.332814 2.943 1.524 -0.113 -0.204 9.093
0.3249 0.10556 5.627 1.633 -0.09 -0.187 3.845
0.2939 0.086377 6.058 1.663 -0.09 -0.188 5.175
0.1029 0.010588 6.058 1.659 -0.089 -0.186 5.518
0.2529 0.063958 6.428 1.654 -0.104 -0.202 5.756
0.1679 0.02819 6.428 1.648 -0.103 -0.2 2.339
0.2439 0.059487 5.506 1.63 -0.099 -0.196 2.212
-0.6981 0.487344 4.989 1.627 -0.085 -0.182 7.059
ed ed
12.738 -5.505 .000 1 (Constant) -65.819 13.905
.263 -3.767 -5.958 .000 LogP -1.508 .275 -3.628

1
7.982 -1.053 -1.400 .195 Ovality -17.822 12.883 -1.816

107.397 15.682 5.750 .000 HOMO 643.373 121.675 16.202
124.134 -14.021 -5.551 .000 LUMO -720.359 140.536 -14.498
.065 -.826 -2.501 .034 Dipole -.199 .062 -1.000
.938 -2.442 -1.128 .288 MR -1.493 .928 -3.450
.033 1.788 .858 .413 ConnoluEx .039 .036 2.500
solubeAre
a
.014 5.197 3.453 .007 ConnolyAc .056 .024 6.079
cesibleAre
a
.000 -3.511 -4.652 .001 Babalonind -3.610E-06 .000 -3.690
ex
ed ed
13.207 -5.255 .001 1 (Constant) -68.871 13.722
.268 -3.724 -5.731 .000 LogP -1.587 .311 -3.733

7.596 -1.365 -1.776 .109 Ovality -16.044 6.968 -1.588
111.665 17.456 5.865 .000 HOMO 644.535 112.566 16.539
127.867 -15.507 -5.704 .000 LUMO -721.504 129.845 -14.876
.057 -1.020 -3.467 .007 Dipole -.210 .060 -1.065
.956 -2.828 -1.243 .245 MR -1.324 .951 -2.907
.032 2.644 1.289 .230 ConnoluEx .041 .032 2.498
solubeAre
a
.018 4.794 2.466 .036 ConnolyAc .053 .014 5.584
cesibleAre
a
.000 -3.799 -4.835 .001 Babalonind -3.855E-06 .000 -3.938
ex
ed ed
13.137 -5.062 .001 1 (Constant) -71.771 13.068
.280 -3.508 -5.333 .000 LogP -1.543 .258 -3.531

7.132 -1.601 -2.242 .052 Ovality -16.068 6.586 -1.546
113.386 15.805 5.599 .000 HOMO 679.484 111.705 16.884
130.665 -14.263 -5.441 .000 LUMO -760.142 128.384 -15.326
.063 -.974 -3.140 .012 Dipole -.213 .055 -1.078
.919 -3.218 -1.609 .142 MR -1.712 .882 -3.842
.033 2.461 1.251 .243 ConnoluEx .052 .032 3.224
solubeAre
a
.015 5.533 3.596 .006 ConnolyAc .053 .014 5.599
cesibleAre
a
.000 -3.535 -4.533 .001 Babalonind -3.876E-06 .000 -3.962
ex
ed ed
13.303 -4.935 .001 1 (Constant) -60.297 15.693
.277 -3.499 -5.372 .000 LogP -1.416 .299 -3.530

7.132 -1.663 -2.333 .045 Ovality -12.959 8.354 -1.357
112.977 16.501 5.665 .000 HOMO 572.341 144.791 14.308
130.081 -14.898 -5.498 .000 LUMO -636.542 168.767 -12.719
.061 -.968 -3.416 .008 Dipole -.171 .073 -.912
.939 -3.591 -1.648 .134 MR -1.139 1.022 -2.610
.033 2.679 1.280 .233 ConnoluEx .033 .034 2.087
solubeAre
a
.015 5.844 3.634 .005 ConnolyAc .044 .019 4.884
cesibleAre
a
.000 -3.624 -4.537 .001 Babalonind -3.068E-06 .000 -3.019
ex
Connoly
Connoly
MR Exsolube babalon index
accesible area
area
11.644 315.418 624.139 856029
11.644 318.643 652.712 873167
11.644 318.113 654.616 889891
11.7 309.849 618.246 856029
11.7 311.653 645.406 873167
11.7 312.14 644.801 889891
11.95 331.715 650.426 1172658
11.95 329.101 674.509 1253682
12.878 363.578 746.984 1737874
10.747 288.448 611.99 889891
12.27 324.148 660.359 889891
11.939 322.177 654.677 1636812
10.716 281.516 600.601 621539
14.51 393.351 764.017 2176872
14.044 379.47 760.039 1880243
14.044 379.232 759.46 1906105
14.099 372.461 752.708 1880243
14.099 372.93 751.62 1906105
13.148 349.256 719.286 1906105
14.35 392.49 757.689 2389158
tsa
t Sig.
-4.733 .001
-5.486 .000
-1.383 .200
5.288 .001
-5.126 .001
-3.229 .010
-1.608 .142
1.089 .304
2.271 .049
-4.653 .001
tsa
t Sig.
-5.019 .001
-5.109 .001
-2.303 .047
5.726 .000
-5.557 .000
-3.510 .007
-1.392 .197
1.278 .233
3.667 .005
-4.378 .002
tsa
t Sig.
-5.492 .000
-5.979 .000
-2.440 .037
6.083 .000
-5.921 .000
-3.842 .004
-1.942 .084
1.636 .136
3.886 .004
-5.152 .001
tsa
t Sig.
-3.842 .004
-4.735 .001
-1.551 .155
3.953 .003
-3.772 .004
-2.346 .044
-1.115 .294
.978 .354
2.347 .044
-2.780 .021
kode
2a 0.181 -57.459 3.39 -1.571 1.506 -16.379 -0.112 557.314 -0.202
2b 0.937 -58.608 3.817 -1.579 1.569 -16.368 -0.111 563.040 -0.202
2c 0.847 -59.354 3.817 -1.576 1.564 -15.822 -0.109 564.267 -0.2
2d 0.549 -66.907 4.187 -1.624 1.499 -9.577 -0.123 569.878 -0.213
2e 0.528 -58.199 4.187 -1.565 1.599 -22.521 -0.125 608.169 -0.215
2f -0.721 -48.268 4.187 -1.247 1.552 -14.396 -0.124 459.675 -0.213
2g 1.317 -55.221 2.748 -1.482 1.529 -15.473 -0.106 532.612 -0.197
2i 1.349 -62.408 2.748 -1.790 1.575 -16.922 -0.107 594.650 -0.197
2j 1.328 -62.578 3.604 -1.602 1.639 -13.002 -0.106 585.454 -0.196
2k 0.57 -61.947 3.265 -1.659 1.533 -15.684 -0.12 573.724 -0.21
2l 0.332 -59.207 4.534 -1.576 1.559 -15.826 -0.122 566.800 -0.212
2m 1.287 -55.089 2.732 -1.485 1.568 -16.554 -0.137 549.253 -0.226
2n 1.391 -60.790 2.943 -1.611 1.524 -15.954 -0.113 580.323 -0.204
3a 1.139 -59.528 5.627 -1.555 1.633 -15.521 -0.09 563.403 -0.187
3b 1.108 -61.498 6.058 -1.608 1.663 -15.713 -0.09 579.860 -0.188
3c 0.917 -63.994 6.058 -1.712 1.659 -19.420 -0.089 619.333 -0.186
3d 1.067 -65.084 6.428 -1.608 1.654 -16.768 -0.104 605.086 -0.202
3e 0.982 -59.621 6.428 -1.580 1.648 -16.184 -0.103 568.257 -0.2
3f 1.058 -58.520 5.506 -1.558 1.63 -16.279 -0.099 567.979 -0.196
3g 0.116 -52.173 4.989 -1.418 1.627 -11.079 -0.085 489.490 -0.182
Coefficientsa Co
Standardize
Unstandardized d
1 1
LogP -1.571 .268 -3.844 -5.853 .000 LogP

Ovality -16.379 7.054 -1.617 -2.322 .043 Ovality
HOMO 557.314 97.976 15.060 5.688 .000 HOMO
LUMO -617.350 112.021 -13.401 -5.511 .000 LUMO
Dipole -.175 .054 -.900 -3.242 .009 Dipole

MR -.380 .428 -.905 -.887 .396 MR

ex ex
CoefficientsStandardize
a
Co
Unstandardized d
LogP -1.247 .232 -4.042 -5.368 .000 LogP

Ovality -14.396 5.355 -1.956 -2.688 .023 Ovality
HOMO 459.675 82.234 15.671 5.590 .000 HOMO
LUMO -515.678 92.674 -14.153 -5.564 .000 LUMO
Dipole -.134 .043 -.922 -3.126 .011 Dipole
MR -.542 .323 -1.686 -1.675 .125 MR

ex ex
Coefficientsa Co
Standardize
Unstandardized d
LogP -1.576 .277 -3.850 -5.684 .000 LogP

Ovality -15.826 7.259 -1.627 -2.180 .054 Ovality
HOMO 566.800 101.268 14.689 5.597 .000 HOMO
LUMO -628.471 115.329 -13.066 -5.449 .000 LUMO
Dipole -.175 .056 -.904 -3.120 .011 Dipole
MR -.459 .449 -1.090 -1.022 .331 MR

ex ex
Coefficientsa Co
Standardize
Unstandardized d
LogP -1.712 .243 -3.887 -7.049 .000 LogP

Ovality -19.420 6.357 -1.867 -3.055 .012 Ovality
HOMO 619.333 89.018 15.181 6.957 .000 HOMO
LUMO -693.018 102.200 -13.674 -6.781 .000 LUMO
Dipole -.186 .047 -.940 -3.938 .003 Dipole

MR -.495 .369 -1.104 -1.341 .210 MR

ex ex
Dipole Connoly
babalon
Moment MR accesible
koefisien (Debye) koefisien koefisien area koefisien index koefisien
-617.350 9.616 -.175 11.644 -.380 624.139 .055 856029 -3.379E-06
-625.276 10.008 -.180 11.644 -.432 652.712 .057 873167 -3.352E-06
-626.589 9.724 -.174 11.644 -.431 654.616 .056 889891 -3.363E-06
-632.092 5.628 -.135 11.7 -.331 618.246 .050 856029 -3.246E-06
-677.982 4.76 -.168 11.7 -.745 645.406 .068 873167 -3.378E-06
-515.678 8.213 -.134 11.7 -.542 644.801 .051 889891 -2.733E-06
-590.243 12.503 -.196 11.95 -.538 650.426 .056 1172658 -3.277E-06
-655.958 7.947 -.215 11.95 -.366 674.509 .061 1253682 -3.863E-06
-646.449 8.357 -.169 12.878 -.157 746.984 .047 1737874 -3.359E-06
-637.314 8.443 -.183 10.747 -.287 611.99 .057 889891 -3.617E-06
-628.471 8.193 -.175 12.27 -.459 660.359 .056 889891 -3.335E-06
-601.921 4.658 -.175 11.939 -.505 654.677 .058 1636812 -3.487E-06
-643.268 9.093 -.177 10.716 -.439 600.601 .057 621539 -3.449E-06
-626.304 3.845 -.167 14.51 -.466 764.017 .056 2176872 -3.317E-06
-643.016 5.175 -.176 14.044 -.423 760.039 .057 1880243 -3.483E-06
-693.018 5.518 -.186 14.044 -.495 759.46 .063 1906105 -3.659E-06
-677.214 5.756 -.157 14.099 -.467 752.708 .059 1880243 -3.485E-06
-631.292 2.339 -.176 14.099 -.443 751.62 .057 1906105 -3.399E-06
-629.513 2.212 -.180 13.148 -.509 719.286 .057 1906105 -3.309E-06
-538.285 7.059 -.135 14.35 -.242 757.689 .043 2389158 -2.611E-06
Standardize
Unstandardized d
-58.608 12.101 -4.843 .001 1 (Constant) -59.354
1
-1.579 .273 -3.758 -5.789 .000 LogP -1.576

-16.368 7.189 -1.654 -2.277 .046 Ovality -15.822
563.040 99.211 14.643 5.675 .000 HOMO 564.267
-625.276 113.289 -13.053 -5.519 .000 LUMO -626.589
-.180 .056 -.884 -3.225 .009 Dipole -.174

-.432 .430 -.990 -1.004 .339 MR -.431
.057 .015 6.181 3.905 .003 ConnolyAcc .056
esibleArea
-3.352E-06 .000 -3.404 -4.439 .001 Babalonind -3.363E-06

ex
CoefficientsaStandardize Coefficientsa
Unstandardized d
-55.221 12.038 -4.587 .001 1 (Constant) -62.408
-1.482 .272 -3.466 -5.444 .000 LogP -1.790

-15.473 6.832 -1.555 -2.265 .047 Ovality -16.922
532.612 98.656 14.179 5.399 .000 HOMO 594.650
-590.243 112.692 -12.563 -5.238 .000 LUMO -655.958
-.196 .056 -.895 -3.512 .006 Dipole -.215
-.538 .420 -1.274 -1.280 .229 MR -.366
.056 .014 6.296 4.072 .002 ConnolyAcc .061
esibleArea
-3.277E-06 .000 -3.475 -4.516 .001 Babalonind -3.863E-06

ex
Standardize
Unstandardized d
-55.089 13.619 -4.045 .002 1 (Constant) -60.790
-1.485 .304 -3.458 -4.888 .001 LogP -1.611

-16.554 7.201 -1.707 -2.299 .044 Ovality -15.954
549.253 101.586 12.811 5.407 .000 HOMO 580.323
-601.921 119.062 -10.958 -5.056 .000 LUMO -643.268
-.175 .055 -.889 -3.195 .010 Dipole -.177
-.505 .442 -1.192 -1.144 .279 MR -.439
.058 .015 6.418 3.948 .003 ConnolyAcc .057
esibleArea
-3.487E-06 .000 -3.677 -4.502 .001 Babalonind -3.449E-06

ex
Standardize
Unstandardized d
-65.084 15.260 -4.265 .002 1 (Constant) -59.621
-1.608 .278 -3.572 -5.781 .000 LogP -1.580

-16.768 7.302 -1.632 -2.297 .045 Ovality -16.184
605.086 119.299 15.772 5.072 .000 HOMO 568.257
-677.214 140.044 -14.205 -4.836 .001 LUMO -631.292
-.157 .061 -.798 -2.567 .028 Dipole -.176

-.467 .434 -1.042 -1.077 .307 MR -.443
.059 .015 6.314 3.874 .003 ConnolyAcc .057
esibleArea
-3.485E-06 .000 -3.554 -4.469 .001 Babalonind -3.399E-06

ex
y-yrata (y-yrata)2
y y' y-y' (y-y')2 ∑(y-y')2 yrata ∑(y-yrata)2 q2
0.181 0.47023799 -0.28924 0.08366 0.8141 -0.6331 0.40082
0.937 0.73320878 0.20379 0.04153 0.8141 0.1229 0.0151
0.847 0.82198581 0.02501 0.00063 0.8141 0.0329 0.1154
0.549 -0.0857802 0.63478 0.40295 0.8141 -0.2651 0.07028
0.528 0.12136129 0.40664 0.16536 0.8141 -0.2861 0.08185
-0.721 0.08517876 -0.80618 0.64992 0.8141 -1.5351 2.35653
1.317 0.86776664 0.44923 0.20181 0.8141 0.5029 0.25291
1.349 1.89377663 -0.54478 0.29678 0.8141 0.5349 0.28612
1.328 0.83402874 0.49397 0.24401 0.8141 0.5139 0.26409
0.57 0.34287408 0.22713 0.05159 0.8141 -0.2441 0.05958
3.14849 6.62784 0.52496
0.332 2.474E-01 0.08458 0.00715 0.8141 -0.4821 0.23242
1.287 0.83963189 0.44737 0.20014 0.8141 0.4729 0.22363
1.391 1.51327702 -0.12228 0.01495 0.8141 0.5769 0.33281
1.139 1.02367502 0.11532 0.0133 0.8141 0.3249 0.10556
1.108 1.34122593 -0.23323 0.05439 0.8141 0.2939 0.08638
0.917 0.30795461 0.60905 0.37094 0.8141 0.1029 0.106
1.067 1.3597148 -0.29271 0.08568 0.8141 0.2529 0.6416
0.982 1.04780125 -0.0658 0.00433 0.8141 0.1679 0.2821
1.058 1.19605657 -0.13806 0.01906 0.8141 0.2439 0.595
1.16 0.66977408 0.49023 0.24032 0.8141 0.3459 0.11965
Standardiz
ed
Standardized Unstandardized Coefficient
standardized Coefficients Coefficients Coefficients s
12.268 -4.838 .001 1 (Constant) -66.907 12.015
1
.278 -3.745 -5.667 .000 LogP -1.624 .251 -3.903

7.284 -1.594 -2.172 .055 Ovality -9.577 7.660 -.902
101.154 14.666 5.578 .000 HOMO 569.878 90.684 14.470
115.479 -13.058 -5.426 .000 LUMO -632.092 103.538 -12.862
.056 -.856 -3.104 .011 Dipole -.135 .056 -.686

.443 -.986 -.972 .354 MR -.331 .399 -.765
.015 6.130 3.784 .004 ConnolyAc .050 .014 5.314
cesibleAre
a
.000 -3.416 -4.364 .001 Babalonind -3.246E-06 .000 -3.308
ex
Standardiz
Coefficientsa Coefficientsa ed
11.266 -5.539 .000 1 (Constant) -62.578 12.491
.289 -4.199 -6.196 .000 LogP -1.602 .271 -3.890

6.611 -1.760 -2.560 .028 Ovality -13.002 7.834 -1.315
93.447 15.895 6.363 .000 HOMO 585.454 100.969 15.604
106.020 -14.010 -6.187 .000 LUMO -646.449 114.127 -13.745
.058 -1.120 -3.737 .004 Dipole -.169 .054 -.875
.399 -.869 -.918 .380 MR -.157 .541 -.375
.014 6.896 4.453 .001 ConnolyAc .047 .018 5.137
cesibleAre
a
.000 -4.120 -5.022 .001 Babalonind -3.359E-06 .000 -3.536
ex
Standardiz
ed
13.098 -4.641 .001 1 (Constant) -59.528 12.226
.301 -3.839 -5.348 .000 LogP -1.555 .284 -3.650

7.252 -1.606 -2.200 .052 Ovality -15.521 7.320 -1.554
113.187 15.553 5.127 .000 HOMO 563.403 100.679 14.026
126.937 -13.844 -5.068 .000 LUMO -626.304 114.902 -12.566
.057 -.915 -3.106 .011 Dipole -.167 .060 -.824
.437 -.990 -1.006 .338 MR -.466 .447 -1.014
.015 6.076 3.838 .003 ConnolyAc .056 .015 5.905
cesibleAre
a
.000 -3.507 -4.244 .002 Babalonind -3.317E-06 .000 -3.270
ex
Standardiz
ed
12.334 -4.834 .001 1 (Constant) -58.520 12.458
.279 -3.498 -5.668 .000 LogP -1.558 .281 -3.660

7.488 -1.582 -2.161 .056 Ovality -16.279 7.350 -1.627
102.833 14.738 5.526 .000 HOMO 567.979 101.026 14.642
117.657 -13.190 -5.366 .000 LUMO -629.513 115.055 -13.113
.058 -.822 -3.050 .012 Dipole -.180 .058 -.836

.440 -.986 -1.008 .337 MR -.509 .488 -1.180
.015 6.058 3.739 .004 ConnolyAc .057 .015 6.247
cesibleAre
a
.000 -3.445 -4.315 .002 Babalonind -3.309E-06 .000 -3.365
ex
Dipole
Connoly
Log_P ovality LUMO HOMO Moment MR babalon index
accesible area
(Debye)
3.39 1.506 -0.112 -0.202 9.616 11.644 624.139 856029

3.817 1.569 -0.111 -0.202 10.008 11.644 652.712 873167
3.817 1.564 -0.109 -0.2 9.724 11.644 654.616 889891
4.187 1.499 -0.123 -0.213 5.628 11.7 618.246 856029
4.187 1.599 -0.125 -0.215 4.76 11.7 645.406 873167
4.187 1.552 -0.124 -0.213 8.213 11.7 644.801 889891
2.748 1.529 -0.106 -0.197 12.503 11.95 650.426 1172658
2.748 1.575 -0.107 -0.197 7.947 11.95 674.509 1253682
3.604 1.639 -0.106 -0.196 8.357 12.878 746.984 1737874
3.265 1.533 -0.12 -0.21 8.443 10.747 611.99 889891
4.534 1.559 -0.122 -0.212 8.193 12.27 660.359 889891
2.732 1.568 -0.137 -0.226 4.658 11.939 654.677 1636812
2.943 1.524 -0.113 -0.204 9.093 10.716 600.601 621539
5.627 1.633 -0.09 -0.187 3.845 14.51 764.017 2176872
6.058 1.663 -0.09 -0.188 5.175 14.044 760.039 1880243
6.058 1.659 -0.089 -0.186 5.518 14.044 759.46 1906105
6.428 1.654 -0.104 -0.202 5.756 14.099 752.708 1880243
6.428 1.648 -0.103 -0.2 2.339 14.099 751.62 1906105
5.506 1.63 -0.099 -0.196 2.212 13.148 719.286 1906105
4.989 1.627 -0.085 -0.182 7.059 14.35 757.689 2389158
tsa Coefficientsa
Standardiz
ed
Unstandardized Coefficient
Coefficients s
t Sig. Model B Std. Error Beta t Sig.
-5.568 .000 1 (Constant) -58.199 12.130 -4.798 .001
1
-6.467 .000 LogP -1.565 .272 -3.766 -5.748 .000

-1.250 .240 Ovality -22.521 12.252 -2.294 -1.838 .096
6.284 .000 HOMO 608.169 118.394 15.315 5.137 .000
-6.105 .000 LUMO -677.982 136.299 -13.645 -4.974 .001
-2.421 .036 Dipole -.168 .055 -.845 -3.044 .012

-.831 .425 MR -.745 .630 -1.721 -1.181 .265
3.593 .005 ConnolyAc .068 .022 7.382 3.055 .012
cesibleAre
a
-4.677 .001 Babalonind -3.378E-06 .000 -3.452 -4.486 .001
ex
Standardiz
tsa Coefficientsa ed
Coefficients s
-5.010 .001 1 (Constant) -61.947 12.999 -4.766 .001
-5.915 .000 LogP -1.659 .315 -3.904 -5.269 .000

-1.660 .128 Ovality -15.684 7.179 -1.553 -2.185 .054
5.798 .000 HOMO 573.724 101.024 14.722 5.679 .000
-5.664 .000 LUMO -637.314 115.362 -13.140 -5.524 .000
-3.117 .011 Dipole -.183 .058 -.925 -3.171 .010
-.291 .777 MR -.287 .511 -.631 -.562 .587
2.583 .027 ConnolyAc .057 .015 5.970 3.879 .003
cesibleAre
a
-4.513 .001 Babalonind -3.617E-06 .000 -3.695 -4.076 .002
ex
tsa Coefficientsa
Standardiz
ed
Coefficients s
-4.869 .001 1 (Constant) -61.498 12.385 -4.966 .001
-5.480 .000 LogP -1.608 .276 -3.678 -5.832 .000

-2.120 .060 Ovality -15.713 7.113 -1.512 -2.209 .052
5.596 .000 HOMO 579.860 101.208 14.409 5.729 .000
-5.451 .000 LUMO -643.016 115.174 -12.964 -5.583 .000
-2.802 .019 Dipole -.176 .055 -.891 -3.218 .009
-1.042 .322 MR -.423 .429 -.950 -.988 .347
3.806 .003 ConnolyAc .057 .014 6.034 3.942 .003
cesibleAre
a
-4.239 .002 Babalonind -3.483E-06 .000 -3.560 -4.520 .001
ex
tsa Coefficientsa
Standardiz
ed
Coefficients s
-4.697 .001 1 (Constant) -52.173 13.282 -3.928 .003
-5.552 .000 LogP -1.418 .298 -3.535 -4.753 .001

-2.215 .051 Ovality -11.079 8.112 -1.160 -1.366 .202
5.622 .000 HOMO 489.490 117.139 12.237 4.179 .002
-5.471 .000 LUMO -538.285 135.278 -10.756 -3.979 .003
-3.071 .012 Dipole -.135 .063 -.722 -2.148 .057

-1.043 .322 MR -.242 .449 -.555 -.539 .602
3.840 .003 ConnolyAc .043 .019 4.700 2.273 .046
cesibleAre
a
-4.222 .002 Babalonind -2.611E-06 .000 -2.569 -2.617 .026
ex
kode
2a 0.181 -59.883 3.39 -1.650 1.506 -12.522 -0.112 540.942 -0.202
2b 0.937 -61.766 3.817 -1.672 1.569 -11.790 -0.111 545.294 -0.202
2c 0.847 -62.445 3.817 -1.667 1.564 -11.294 -0.109 546.343 -0.2
2d 0.549 -69.947 4.187 -1.697 1.499 -5.596 -0.123 557.139 -0.213
2e 0.528 -62.234 4.187 -1.651 1.599 -10.225 -0.125 537.675 -0.215
2f -0.721 -52.905 4.187 -1.382 1.552 -8.806 -0.124 444.416 -0.213
2g 1.317 -59.950 2.748 -1.614 1.529 -10.087 -0.106 518.797 -0.197
2i 1.349 -65.279 2.748 -1.882 1.575 -13.161 -0.107 581.972 -0.197
2j 1.328 -63.993 3.604 -1.629 1.639 -11.353 -0.106 586.031 -0.196
2k 0.57 -64.886 3.265 -1.750 1.533 -13.412 -0.12 570.342 -0.21
2l 0.332 -62.560 4.534 -1.668 1.559 -11.225 -0.122 546.719 -0.212
2m 1.287 -60.336 2.732 -1.623 1.568 -11.200 -0.137 535.961 -0.226
2n 1.391 -63.888 2.943 -1.702 1.524 -11.280 -0.113 560.901 -0.204
3a 1.139 -62.661 5.627 -1.665 1.633 -11.054 -0.09 546.116 -0.187
3b 1.108 -64.732 6.058 -1.700 1.663 -11.213 -0.09 563.429 -0.188
3c 0.917 -67.372 6.058 -1.810 1.659 -14.004 -0.089 596.303 -0.186
3d 1.067 -67.275 6.428 -1.699 1.654 -11.684 -0.104 577.764 -0.202
3e 0.982 -62.718 6.428 -1.671 1.648 -11.346 -0.103 548.391 -0.2
3f 1.058 -62.680 5.506 -1.668 1.63 -11.358 -0.099 546.595 -0.196
3g 0.116 -52.320 4.989 -1.432 1.627 -7.991 -0.085 466.803 -0.182
Coefficientsa Coeffi
Standardize
Unstandardized d
LogP -1.650 .251 -4.036 -6.576 .000 LogP

Ovality -12.522 5.499 -1.236 -2.277 .044 Ovality
HOMO 540.942 95.280 14.617 5.677 .000 HOMO
LUMO -597.435 108.673 -12.968 -5.498 .000 LUMO
Dipole -.174 .053 -.894 -3.253 .008 Dipole
ConnolyAcc .047 .011 5.226 4.416 .001 ConnolyAc
esibleArea cesibleAre
a
ex ex
Standardize
Unstandardized d
LogP -1.382 .235 -4.480 -5.880 .000 LogP

Ovality -8.806 4.519 -1.196 -1.949 .077 Ovality
HOMO 444.416 88.181 15.151 5.040 .000 HOMO
LUMO -496.235 99.203 -13.619 -5.002 .000 LUMO
Dipole -.135 .046 -.924 -2.905 .014 Dipole
a
ex ex
a. Dependent Variable: LogIC a. Dependent Variable: LogIC
Standardize
Unstandardized d
LogP -1.668 .263 -4.074 -6.347 .000 LogP

Ovality -11.225 5.707 -1.154 -1.967 .075 Ovality
HOMO 546.719 99.548 14.168 5.492 .000 HOMO
LUMO -605.305 113.312 -12.585 -5.342 .000 LUMO
Dipole -.172 .056 -.887 -3.061 .011 Dipole
a
ex ex
Standardize
Unstandardized d
LogP -1.810 .240 -4.110 -7.547 .000 LogP

Ovality -14.004 5.084 -1.346 -2.755 .019 Ovality
HOMO 596.303 90.460 14.617 6.592 .000 HOMO
LUMO -665.176 103.637 -13.124 -6.418 .000 LUMO
Dipole -.184 .049 -.927 -3.752 .003 Dipole
a
ex ex
Dipole Connoly
babalon
Moment accesible
koefisien (Debye) koefisien area koefisien index koefisien y y'
-597.435 9.616 -.174 624.139 .047 856029 -3.501E-06 0.181 0.51627
-603.825 10.008 -.179 652.712 .047 873167 -3.491E-06 0.937 0.72868
-605.083 9.724 -.173 654.616 .047 889891 -3.492E-06 0.847 0.77471
-616.583 5.628 -.130 618.246 .042 856029 -3.339E-06 0.549 -0.14228
-594.818 4.76 -.174 645.406 .045 873167 -3.474E-06 0.528 0.64739
-496.235 8.213 -.135 644.801 .040 889891 -2.945E-06 -0.721 0.03391
-573.080 12.503 -.189 650.426 .045 1172658 -3.463E-06 1.317 0.97028
-640.113 7.947 -.217 674.509 .053 1253682 -4.014E-06 1.349 1.9324
-645.910 8.357 -.168 746.984 .043 1737874 -3.389E-06 1.328 0.72629
-632.881 8.443 -.187 611.99 .052 889891 -3.821E-06 0.57 0.21744
-605.305 8.193 -.172 660.359 .047 889891 -3.507E-06 0.332 0.33366
-588.471 4.658 -.172 654.677 .047 1636812 -3.592E-06 1.287 1.02208
-620.025 9.093 -.175 600.601 .047 621539 -3.583E-06 1.391 1.50222
-604.771 3.845 -.170 764.017 .046 2176872 -3.497E-06 1.139 1.1096
-623.011 5.175 -.175 760.039 .048 1880243 -3.627E-06 1.108 1.35504
-665.176 5.518 -.184 759.46 .052 1906105 -3.803E-06 0.917 0.33958
-643.896 5.756 -.159 752.708 .049 1880243 -3.608E-06 1.067 1.29869
-607.289 2.339 -.173 751.62 .047 1906105 -3.524E-06 0.982 1.01446
-605.722 2.212 -.169 719.286 .047 1906105 -3.520E-06 1.058 1.00305
-511.271 7.059 -.127 757.689 .035 2389158 -2.533E-06 0.16 0.7749
Standardize
-61.766 11.689 -5.284 .000 1 (Constant) -62.445
-1.672 .257 -3.978 -6.507 .000 LogP -1.667

-11.790 5.560 -1.191 -2.121 .058 Ovality -11.294
545.294 97.659 14.182 5.584 .000 HOMO 546.343
-603.825 111.296 -12.605 -5.425 .000 LUMO -605.083
-.179 .056 -.876 -3.198 .008 Dipole -.173
.047 .011 5.139 4.298 .001 ConnolyAcc .047
esibleArea
-3.491E-06 .000 -3.545 -4.700 .001 Babalonind -3.492E-06

ex
Standardize
-59.950 11.786 -5.087 .000 1 (Constant) -65.279
-1.614 .260 -3.773 -6.216 .000 LogP -1.882

-10.087 5.538 -1.014 -1.821 .096 Ovality -13.161
518.797 100.874 13.811 5.143 .000 HOMO 581.972
-573.080 115.098 -12.198 -4.979 .000 LUMO -640.113
-.189 .057 -.862 -3.306 .007 Dipole -.217
.045 .011 5.022 4.124 .002 ConnolyAcc .053
esibleArea
-3.463E-06 .000 -3.672 -4.737 .001 Babalonind -4.014E-06

ex
nt Variable: LogIC a. Dependent Variable: LogIC
Standardize
-60.336 13.002 -4.640 .001 1 (Constant) -63.888
-1.623 .282 -3.781 -5.747 .000 LogP -1.702

-11.200 5.547 -1.155 -2.019 .069 Ovality -11.280
535.961 102.323 12.501 5.238 .000 HOMO 560.901
-588.471 120.129 -10.713 -4.899 .000 LUMO -620.025
-.172 .055 -.877 -3.110 .010 Dipole -.175
.047 .011 5.186 4.201 .001 ConnolyAcc .047
esibleArea
-3.592E-06 .000 -3.787 -4.605 .001 Babalonind -3.583E-06
ex
Standardize
-67.275 15.233 -4.416 .001 1 (Constant) -62.718
-1.699 .267 -3.775 -6.372 .000 LogP -1.671

-11.684 5.611 -1.137 -2.082 .061 Ovality -11.346
577.764 117.418 15.060 4.921 .000 HOMO 548.391
-643.896 137.578 -13.506 -4.680 .001 LUMO -607.289
-.159 .062 -.806 -2.576 .026 Dipole -.173
.049 .012 5.163 4.164 .002 ConnolyAcc .047
esibleArea
-3.608E-06 .000 -3.680 -4.645 .001 Babalonind -3.524E-06

ex
y-yrata (y-yrata)2
Log_P
y-y' (y-y')2 ∑(y-y')2 yrata ∑(y-yrata)2 q2
-0.33527 0.1124 0.8141 -0.6331 0.40082 3.39
0.20832 0.0434 0.8141 0.1229 0.0151 3.817
0.07229 0.00523 0.8141 0.0329 0.19888 3.817
0.69128 0.47787 0.8141 -0.2651 0.07028 4.187
-0.11939 0.01425 0.8141 -0.2861 0.08185 4.187
-0.75491 0.56989 0.8141 -1.5351 2.35653 4.187
0.34672 0.12021 0.8141 0.5029 0.25291 2.748
-0.5834 0.34036 0.8141 0.5349 0.28612 2.748
0.60171 0.36205 0.8141 0.5139 0.26409 3.604
0.35256 0.1243 0.8141 -0.2441 0.05958 3.265
3.08368 6.38062 0.51671
-0.00166 2.76E-06 0.8141 -0.4821 0.23242 4.534
0.26492 0.07018 0.8141 0.4729 0.22363 2.732
-0.11122 0.01237 0.8141 0.5769 0.33281 2.943
0.0294 0.00086 0.8141 0.3249 0.10556 5.627
-0.24704 0.06103 0.8141 0.2939 0.81467 6.058
0.57742 0.33342 0.8141 0.1029 0.10588 6.058
-0.23169 0.05368 0.8141 0.2529 0.06396 6.428
-0.03246 0.00105 0.8141 0.1679 0.02819 6.428
0.05495 0.00302 0.8141 0.2439 0.05949 5.506
-0.6149 0.3781 0.8141 -0.6541 0.42785 4.989
ed ed
11.819 -5.284 .000 1 (Constant) -69.947 11.283
.261 -3.962 -6.390 .000 LogP -1.697 .232 -4.079

5.585 -1.138 -2.022 .068 Ovality -5.596 5.893 -.527
99.207 14.200 5.507 .000 HOMO 557.139 88.113 14.147
113.052 -12.609 -5.352 .000 LUMO -616.583 100.401 -12.547
.056 -.851 -3.093 .010 Dipole -.130 .055 -.662
.011 5.089 4.198 .001 ConnolyAc .042 .010 4.494
cesibleAre
a
.000 -3.547 -4.612 .001 Babalonind -3.339E-06 .000 -3.403
ex
ed ed
10.746 -6.075 .000 1 (Constant) -63.993 11.019
.269 -4.416 -7.002 .000 LogP -1.629 .244 -3.955

5.152 -1.369 -2.555 .027 Ovality -11.353 5.179 -1.148
91.759 15.556 6.342 .000 HOMO 586.031 96.659 15.619
103.856 -13.671 -6.163 .000 LUMO -645.910 109.262 -13.734
.057 -1.128 -3.793 .003 Dipole -.168 .052 -.869
.011 6.031 4.941 .000 ConnolyAc .043 .011 4.680
cesibleAre
a
.000 -4.281 -5.382 .000 Babalonind -3.389E-06 .000 -3.568
ex
a. Dependent Variable: LogIC
ed ed
12.738 -5.016 .000 1 (Constant) -62.661 11.896
.288 -4.055 -5.916 .000 LogP -1.665 .265 -3.906

5.572 -1.136 -2.024 .068 Ovality -11.054 5.956 -1.107
111.589 15.033 5.026 .000 HOMO 546.116 99.688 13.596
124.885 -13.344 -4.965 .000 LUMO -604.771 113.467 -12.134
.057 -.904 -3.070 .011 Dipole -.170 .060 -.840
.011 5.033 4.205 .001 ConnolyAc .046 .012 4.892
cesibleAre
a
.000 -3.643 -4.467 .001 Babalonind -3.497E-06 .000 -3.447
ex
ed ed
11.954 -5.247 .000 1 (Constant) -62.680 11.849
.264 -3.700 -6.336 .000 LogP -1.668 .261 -3.917

5.753 -1.109 -1.972 .074 Ovality -11.358 5.659 -1.135
101.001 14.223 5.430 .000 HOMO 546.595 99.318 14.091
115.307 -12.689 -5.267 .000 LUMO -605.722 113.220 -12.618
.058 -.808 -2.998 .012 Dipole -.169 .058 -.789
.012 4.987 4.073 .002 ConnolyAc .047 .011 5.150
cesibleAre
a
.000 -3.572 -4.528 .001 Babalonind -3.520E-06 .000 -3.579
ex
Connoly
LUMO HOMO
accesible area
-0.112 -0.202 624.139

-0.111 -0.202 652.712
-0.109 -0.2 654.616
-0.123 -0.213 618.246
-0.125 -0.215 645.406
-0.124 -0.213 644.801
-0.106 -0.197 650.426
-0.107 -0.197 674.509
-0.106 -0.196 746.984
-0.12 -0.21 611.99
-0.122 -0.212 660.359
-0.137 -0.226 654.677
-0.113 -0.204 600.601
-0.09 -0.187 764.017
-0.09 -0.188 760.039
-0.089 -0.186 759.46
-0.104 -0.202 752.708
-0.103 -0.2 751.62
-0.099 -0.196 719.286
-0.085 -0.182 757.689
tsa Coefficientsa
Standardiz
ed
Coefficients s
-6.199 .000 1 (Constant) -62.234 11.847 -5.253 .000
-7.320 .000 LogP -1.651 .267 -3.974 -6.186 .000

-.950 .363 Ovality -10.225 6.580 -1.042 -1.554 .148
6.323 .000 HOMO 537.675 104.083 13.540 5.166 .000
-6.141 .000 LUMO -594.818 118.797 -11.972 -5.007 .000
-2.382 .036 Dipole -.174 .056 -.873 -3.101 .010
4.140 .002 ConnolyAc .045 .012 4.965 3.791 .003
cesibleAre
a
-4.945 .000 Babalonind -3.474E-06 .000 -3.551 -4.561 .001
ex
tsa Coefficientsa
Standardiz
ed
Coefficients s
-5.808 .000 1 (Constant) -64.886 11.524 -5.631 .000
-6.673 .000 LogP -1.750 .262 -4.117 -6.677 .000

-2.192 .051 Ovality -13.412 5.744 -1.328 -2.335 .040
6.063 .000 HOMO 570.342 97.657 14.635 5.840 .000
-5.912 .000 LUMO -632.881 111.454 -13.049 -5.678 .000
-3.241 .008 Dipole -.187 .055 -.947 -3.381 .006
3.996 .002 ConnolyAc .052 .012 5.502 4.393 .001
cesibleAre
a
-4.801 .001 Babalonind -3.821E-06 .000 -3.903 -4.876 .000
ex
tsa Coefficientsa
Standardiz
ed
Coefficients s
-5.267 .000 1 (Constant) -64.732 11.931 -5.426 .000
-6.288 .000 LogP -1.700 .259 -3.889 -6.561 .000

-1.856 .090 Ovality -11.213 5.456 -1.079 -2.055 .064
5.478 .000 HOMO 563.429 99.718 14.000 5.650 .000
-5.330 .000 LUMO -623.011 113.250 -12.561 -5.501 .000
-2.848 .016 Dipole -.175 .055 -.883 -3.195 .009
4.029 .002 ConnolyAc .048 .011 5.050 4.351 .001
cesibleAre
a
-4.564 .001 Babalonind -3.627E-06 .000 -3.707 -4.797 .001
ex
tsa Coefficientsa
Standardiz
ed
Coefficients s
-5.290 .000 1 (Constant) -52.320 12.844 -4.073 .002
-6.386 .000 LogP -1.432 .287 -3.570 -4.982 .000

-2.007 .070 Ovality -7.991 5.553 -.837 -1.439 .178
5.503 .000 HOMO 466.803 105.732 11.670 4.415 .001
-5.350 .000 LUMO -511.271 121.531 -10.216 -4.207 .001
-2.927 .014 Dipole -.127 .059 -.679 -2.150 .055
4.134 .002 ConnolyAc .035 .013 3.908 2.776 .018
cesibleAre
a
-4.629 .001 Babalonind -2.533E-06 .000 -2.493 -2.654 .022
ex
Connoly
kode
Log Log_P LUMO HOMO accesible
area
2a 0.181 -24.812 3.39 -.706 -0.112 231.166 -0.202 -247.913 624.139
2b 0.937 -24.812 3.817 -.706 -0.111 231.166 -0.202 -247.913 652.712
2c 0.847 -24.812 3.817 -.706 -0.109 231.166 -0.2 -247.913 654.616
2d 0.549 -24.812 4.187 -.706 -0.123 231.166 -0.213 -247.913 618.246
2e 0.528 -24.812 4.187 -.706 -0.125 231.166 -0.215 -247.913 645.406
2f -0.721 -24.812 4.187 -.706 -0.124 231.166 -0.213 -247.913 644.801
2g 1.317 -24.812 2.748 -.706 -0.106 231.166 -0.197 -247.913 650.426
2i 1.349 -24.812 2.748 -.706 -0.107 231.166 -0.197 -247.913 674.509
2j 1.328 -24.812 3.604 -.706 -0.106 231.166 -0.196 -247.913 746.984
2k 0.57 -24.812 3.265 -.706 -0.12 231.166 -0.21 -247.913 611.99
2l 0.332 -24.812 4.534 -.706 -0.122 231.166 -0.212 -247.913 660.359
2m 1.287 -24.812 2.732 -.706 -0.137 231.166 -0.226 -247.913 654.677
2n 1.391 -24.812 2.943 -.706 -0.113 231.166 -0.204 -247.913 600.601
3a 1.139 -24.812 5.627 -.706 -0.09 231.166 -0.187 -247.913 764.017
3b 1.108 -24.812 6.058 -.706 -0.09 231.166 -0.188 -247.913 760.039
3c 0.917 -24.812 6.058 -.706 -0.089 231.166 -0.186 -247.913 759.46
3d 1.067 -24.812 6.428 -.706 -0.104 231.166 -0.202 -247.913 752.708
3e 0.982 -24.812 6.428 -.706 -0.103 231.166 -0.2 -247.913 751.62
3f 1.058 -24.812 5.506 -.706 -0.099 231.166 -0.196 -247.913 719.286
3g 0.116 -24.812 4.989 -.706 -0.085 243.562 -0.182 -258.017 757.689
Coefficientsa
Standardiz
ed
Coefficients s
1 (Constant) -24.812 7.128 -3.481 .003
LogP -.706 .146 -1.755 -4.848 .000

HOMO 231.166 62.642 6.256 3.690 .002
LUMO -247.913 70.050 -5.382 -3.539 .003
ConnolyAc .006 .003 .662 2.243 .040
cesibleAre
a
y y'
koefisien y y'
.006 0.181 0.59668 0.181 0.648964
.006 0.937 0.69188 0.937 0.633517
.006 0.847 0.66941 0.847 0.599664
.006 0.549 0.18427 0.549 0.21398
.006 0.528 0.37499 0.528 0.458777
.006 -0.721 0.10683 -0.721 0.52496
.006 1.317 1.34941 1.317 1.166648
y'
.006 1.349 1.25766 1.349 1.054986 2.5
.006 1.328 1.05631 1.328 0.380311
.006 0.57 0.74855 0.57 0.793009 2
.006 0.332 0.1664 0.332 0.248407
1.5 y'
.006 1.287 1.40864 1.287 1.993551
Line
.006 1.391 1.04057 1.391 0.767834 f(x) = 0.7292882117x + 0.2737814022
.006 1.139 1.19454 1.139 0.993244 R² =10.5280303326
.006 1.108 1.11523 1.108 0.922062
0.5
.006 0.917 0.84722 0.917 0.647877
.006 1.067 1.0461 1.067 0.955793
0
.006 0.982 0.77514 0.982 0.667793
-1 -0.5 0 0.5 1 1.5 2
.006 1.058 1.17171 1.058 1.052767
.006 1.16 2.30974 1.16 1.641632
y y'
0.181 0.648964
0.937 0.633517 2.5
0.847 0.599664
0.549 0.21398
0.528 0.458777 2
-0.721 0.52496
' 1.317 1.166648 1.5
1.349 1.054986 Column X
1.328 0.380311 Linear (Colum
1
0.57 0.793009 f(x) = 0.2282226253x + 0.6324926803
0.332 0.248407 R² = 0.0780886657
y' 0.5
1.287 1.993551
Linear (y')
737814022 1.391 0.767834
1.139 0.993244 0
1.108 0.922062 -1 -0.5 0 0.5 1 1.5 2
0.917 0.647877
1.067 0.955793
1 1.5 2 0.982 0.667793
1.058 1.052767
0.116 1.641632
Column X
Linear (Column X)
03
1.5 2
Connoly
kode
Log Log_P LUMO HOMO accesible
area
2a 0.181 -24.812 3.39 -.706 -0.112 231.166 -0.202 ### 624.139
2b 0.937 -24.812 3.817 -.706 -0.111 231.166 -0.202 ### 652.712
2c 0.847 -24.812 3.817 -.706 -0.109 231.166 -0.2 ### 654.616
2d 0.549 -24.812 4.187 -.706 -0.123 231.166 -0.213 ### 618.246
2e 0.528 -24.812 4.187 -.706 -0.125 231.166 -0.215 ### 645.406
2f -0.721 -24.812 4.187 -.706 -0.124 231.166 -0.213 ### 644.801
2g 1.317 -24.812 2.748 -.706 -0.106 231.166 -0.197 ### 650.426
2i 1.349 -24.812 2.748 -.706 -0.107 231.166 -0.197 ### 674.509
2j 1.328 -24.812 3.604 -.706 -0.106 231.166 -0.196 ### 746.984
2k 0.57 -24.812 3.265 -.706 -0.12 231.166 -0.21 ### 611.99
2l 0.332 -24.812 4.534 -.706 -0.122 231.166 -0.212 ### 660.359
2m 1.287 -24.812 2.732 -.706 -0.137 231.166 -0.226 ### 654.677
2n 1.391 -24.812 2.943 -.706 -0.113 231.166 -0.204 ### 600.601
3a 1.139 -24.812 5.627 -.706 -0.09 231.166 -0.187 ### 764.017
3b 1.108 -24.812 6.058 -.706 -0.09 231.166 -0.188 ### 760.039
3c 0.917 -24.812 6.058 -.706 -0.089 231.166 -0.186 ### 759.46
3d 1.067 -24.812 6.428 -.706 -0.104 231.166 -0.202 ### 752.708
3e 0.982 -24.812 6.428 -.706 -0.103 231.166 -0.2 ### 751.62
3f 1.058 -24.812 5.506 -.706 -0.099 231.166 -0.196 ### 719.286
3g 0.116 -24.812 4.989 -.706 -0.085 243.562 -0.182 ### 757.689
koefisien y y'
.006 0.181 0.59668
.006 0.847 0.66941
y'
.006 -0.721 0.10683 1.6
.006 1.317 1.34941 1.4
.006 1.349 1.25766 1.2
.006 1.328 1.05631 f(x) = 0.5503854229x + 0.4518444154
R² = 0.8128531626
1 y'
.006 0.57 0.74855 Linear (y')
0.8
.006 1.287 1.40864
.006 1.391 1.04057 0.6
.006 1.139 1.19454 0.4
.006 1.108 1.11523 0.2
.006 0.917 0.84722 0
.006 1.067 1.0461
-1 -0.5 0 0.5 1 1.5 2
.006 0.982 0.77514
.006 1.058 1.17171
.006
.006
.006
.006
.006
y'
Linear (y')
Parameter Nilai
S Syarat memenuhi/Tidak memenuhi
r ,914 >0,9
a
memenuhi syarat
r2 0,8129 >0,81 memenuhi syarat
Df 4
F hitung 12,659
Ftabel 3
Fhitung/Ft 3,640 >1 memenuhi syarat
ANOVAa
Sum of Mean
Model Squares df Square F Sig.
1 Regressio 3.640 4 .910 12.659 .001b
n
Residual .719 10 .072
Total 4.359 14
b. Predictors: (Constant), ConnolyAccesibleArea, LUMO, LogP, HOMO
kode
Log Log_P LUMO HOMO
2a 0.181 -32.100 3.39 -.980 -0.112 317.577 -0.202 -330.336
2c 0.847 -36.654 3.817 -1.060 -0.109 347.234 -0.2 -365.733
2f -0.721 -35.398 4.187 -.763 -0.124 374.233 -0.213 -398.685
2g 1.317 -34.435 2.748 -.847 -0.106 357.252 -0.197 -377.654
2i 1.349 -34.359 2.748 -.792 -0.107 372.020 -0.197 -392.119
2j 1.328 -22.581 3.604 -.550 -0.106 227.312 -0.196 -244.063
2k 0.57 -33.459 3.265 -.763 -0.12 358.304 -0.21 -379.505
2m 1.287 -25.812 2.732 -.768 -0.137 251.485 -0.226 -265.354
2n 1.391 -31.948 2.943 -.772 -0.113 329.398 -0.204 -349.858
3a 1.139 -26.214 5.627 -.779 -0.09 258.224 -0.187 -272.528
3b 1.108 -27.316 6.058 -.826 -0.09 271.144 -0.188 -284.689
3c 0.917 -43.087 6.058 -1.030 -0.089 353.040 -0.186 -399.712
3d 1.067 -24.008 6.428 -.717 -0.104 218.881 -0.202 -232.957
3e 0.982 -26.958 6.428 -.771 -0.103 261.962 -0.2 -276.077
3f 1.058 -26.983 5.506 -.768 -0.099 262.557 -0.196 -277.092
Coefficientsa
Standardize
Unstandardized d
1 (Constant) -32.100 7.014 -4.576 .001 1
LogP -.980 .160 -2.723 -6.143 .000

HOMO 317.577 62.668 7.995 5.068 .001
LUMO -330.336 68.393 -6.639 -4.830 .001
ConnolyAcc .008 .002 .844 3.093 .013
esibleArea
a
Unstandardized d
Model t Sig. Model
1 (Constant) -22.581 6.516 -3.466 .007 1
LogP -.550 .129 -2.290 -4.273 .002
HOMO 227.312 71.326 9.444 3.187 .011
LUMO -244.063 76.589 -8.069 -3.187 .011
ConnolyAcc .002 .003 .384 .690 .508
esibleArea
a
Unstandardized d
1 (Constant) -27.316 10.221 -2.673 .026 1
LogP -.826 .193 -1.425 -4.277 .002
HOMO 271.144 89.910 5.975 3.016 .015
LUMO -284.689 100.370 -5.238 -2.836 .020
ConnolyAcc .006 .003 .525 1.904 .089
esibleArea

Connoly y-yrata
accesible
koefisien y y' y-y' (y-y')2 ∑(y-y')2 yrata
area
624.139 .008 0.181 0.460818 -0.27982 0.0782979262 0.921333 -0.74033
654.616 .009 0.847 0.452609 0.394391 0.1555442457 0.921333 -0.07433
644.801 .000 -0.721 -0.1602 -0.5608 0.3144960157 0.921333 -1.64233
650.426 .003 1.317 1.400501 -0.0835 0.0069724804 0.921333 0.395667
674.509 .000 1.349 0.994068 0.354932 0.1259764788 0.921333 0.427667
746.984 .002 1.328 0.75676 0.57124 0.3263150516 0.921333 0.406667
611.99 .000 0.57 0.870286 -0.30029 0.0901716296 0.921333 -0.35133
654.677 .006 1.287 1.383807 -0.09681 0.0093716571 1.250607 0.921333 0.365667
600.601 .002 1.391 1.276632 0.114368 0.0130800035 0.921333 0.469667
764.017 .005 1.139 1.25456 -0.11556 0.0133541964 0.921333 0.217667
760.039 .006 1.108 1.162412 -0.05441 0.0029606478 0.921333 0.186667
759.46 .009 0.917 0.720548 0.196452 0.0385933744 0.921333 -0.00433
752.708 .007 1.067 1.039234 0.027766 0.0007709336 0.921333 0.145667
751.62 .006 0.982 0.8468 0.1352 0.0182791659 0.921333 0.060667
719.286 .006 1.058 1.295536 -0.23754 0.0564232021 0.921333 0.136667
Standardize
Unstandardized d
LogP -1.060 .149 -2.772 -7.095 .000 LogP

HOMO 347.234 59.140 8.173 5.871 .000 HOMO
LUMO -365.733 64.430 -6.849 -5.676 .000 LUMO
ConnolyAcc .009 .002 .961 4.033 .003 ConnolyAcc
. Dependent Variable: LogIC
Standardize
Coefficients a
Coeffic
Unstandardized d
Model t Sig. Model
LogP -.763 .203 -1.835 -3.749 .005 LogP
HOMO 358.304 93.436 9.634 3.835 .004 HOMO
LUMO -379.505 101.510 -8.012 -3.739 .005 LUMO
ConnolyAcc .000 .005 .022 .042 .968 ConnolyAcc
Coefficients a
Standardize Coeffic
Unstandardized d
LogP -1.030 .369 -1.719 -2.789 .021 LogP
HOMO 353.040 152.941 6.776 2.308 .046 HOMO
LUMO -399.712 193.501 -6.191 -2.066 .069 LUMO
ConnolyAcc .009 .005 .857 1.743 .115 ConnolyAcc
. Dependent Variable: LogIC a. Dependent Variable: LogIC

(y-yrata)2
∑(y-yrata)2 q2
0.548093
0.005525
2.697259
0.156552
0.182899
0.165378
0.123435
0.133712 4.359259 0.713115
0.220587
0.047379
0.034844
1.88E-05
0.021219
0.00368
0.018678
Standardize
B Std. Error Beta t Sig. Model B Std. Error
-35.398 8.799 -4.023 .003 1 (Constant) -34.435 8.181
-.763 .170 -1.890 -4.477 .002 LogP -.847 .180

374.233 92.148 9.772 4.061 .003 HOMO 357.252 86.417
-398.685 100.639 -8.216 -3.962 .003 LUMO -377.654 93.999
.000 .004 -.014 -.029 .977 ConnolyAc .003 .005
cesibleAre
a
t Sig. Model
-25.812 10.446 -2.471 .036 1 (Constant) -31.948 10.986
-.768 .191 -1.294 -4.025 .003 LogP -.772 .171
251.485 89.217 5.645 2.819 .020 HOMO 329.398 106.384
-265.354 100.949 -4.938 -2.629 .027 LUMO -349.858 118.211
.006 .003 .531 1.822 .102 ConnolyAc .002 .004
cesibleAre
a
-24.008 10.001 -2.401 .040 1 (Constant) -26.958 10.595
-.717 .183 -1.235 -3.912 .004 LogP -.771 .182
218.881 90.832 4.983 2.410 .039 HOMO 261.962 91.277
-232.957 100.801 -4.436 -2.311 .046 LUMO -276.077 102.296
.007 .003 .621 2.178 .057 ConnolyAc .006 .003
cesibleAre
a
ed ed
s Coefficients s
-4.209 .002 1 (Constant) -34.359 8.529 -4.028
-2.140 -4.708 .001 LogP -.792 .175 -2.005 -4.514

9.071 4.134 .003 HOMO 372.020 91.349 9.343 4.073
-7.584 -4.018 .003 LUMO -392.119 98.840 -7.761 -3.967
.268 .533 .607 ConnolyAc .000 .004 .014 .029
cesibleAre
a
Coefficientsa ed Coefficientsa ed
s Coefficients s
t Sig. Model t
-2.908 .017 1 (Constant) -26.214 10.194 -2.572
-1.359 -4.509 .001 LogP -.779 .182 -1.323 -4.290
7.351 3.096 .013 HOMO 258.224 88.165 5.622 2.929
-6.458 -2.960 .016 LUMO -272.528 99.324 -4.963 -2.744
.185 .535 .606 ConnolyAc .005 .003 .465 1.719
cesibleAre
a
Coefficientsa ed Coefficientsa ed
s Coefficients s
-2.544 .031 1 (Constant) -26.983 11.356 -2.376
-1.163 -4.237 .002 LogP -.768 .183 -1.051 -4.190
5.033 2.870 .018 HOMO 262.557 99.078 5.033 2.650
-4.585 -2.699 .024 LUMO -277.092 110.551 -4.655 -2.506
.460 1.926 .086 ConnolyAc .006 .003 .451 1.877
cesibleAre
a
Sig.
.003
.001
.003
.003
.977
Sig.
Sig.
.030
.002
.017
.023
.120
Sig.
.042
.002
.026
.034
.093
Subtituen koef Log P koef HOMO koef LUMO koefConnoly Mol Areakoef
H -34,118 1,852 -1,016 -0,113 329,581 -0,204 -344,931 610,228 ,008
4-Cl -34,118 2,968 -1,016 -0,125 329,581 -0,213 -344,931 644,801 ,008
3,4,Cl2 -34,118 4,085 -1,016 -0,1318 329,581 -0,2204 -344,931 674,02 ,008
4-Cl,3-CF3 -34,118 4,81 -1,016 -0,136 329,581 -0,224 -344,931 696,475 ,008
3-CF3,4NO2 -34,118 3,608 -1,016 -0,154 329,581 -0,237 -344,931 703,568 ,008
Coefficientsa
Standardiz
ed
Coefficients s
1 (Constant) -34.118 6.588 -5.179 .000
LogP -1.016 .153 -2.670 -6.623 .000

HOMO 329.581 60.681 7.757 5.431 .000
LUMO -344.931 65.848 -6.456 -5.238 .000
ConnolyAc .008 .002 .907 3.647 .004
cesibleAre
a
LogIC IC
22,012 1,589,278
0,5049 31,981
-0,0808 0,8302
-0,7670 0,171
-0,9356 0,1159

Topological Index

Uploaded by

Copyright:

Available Formats

You might also like

Topological Index

Uploaded by

Document Information

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Topological Index

Uploaded by

Copyright:

Available Formats

Entalpi Dipole

f. Predictors: (Constant), Dipole, LUMO, LogP, Ovality, ConnoluExsolubeArea, ConnolyAccesibleArea, Babalonind

cesibleArea, MolekularTopological, Babalonindex, Total 19

Area, MolekularTopological, Babalonindex, HOMO, 4 Regressio 11 .436

index, HOMO, MR Total 19

OMO, MR 5 Regressio 10 .473

-1.336 .280 -3.270 -4.765 .009 LogP -1.387

.042 .016 4.670 2.568 .062 ConnolyAcc .048

.000 .000 5.235 1.608 .183 MolekularTo .000

-5.042E-06 .000 -5.315 -1.497 .209 Babalonind -3.913E-06

-1.229 .340 -3.983 -3.614 .022 LogP -1.287

532.421 272.118 18.151 1.957 .122 HOMO 686.556

.066 .108 5.666 .615 .572 ConnoluExs .085

.047 .018 6.955 2.652 .057 ConnolyAcc .056

.000 .000 3.381 .724 .509 MolekularTo .000

-3.997E-06 .000 -5.513 -1.099 .333 Babalonind -1.800E-06

-1.509 .404 -3.686 -3.731 .020 LogP -1.232

.050 .019 5.572 2.556 .063 ConnolyAcc .052

.001 .001 8.771 .949 .397 MolekularTo 6.184E-05

-1.607 .107 -3.648 -15.003 .000 LogP -1.369

.074 .007 7.747 10.828 .000 ConnolyAcc .048

.000 .000 -2.523 -1.840 .140 MolekularTo .000

2.429E-06 .000 2.458 1.680 .168 Babalonind -3.437E-06

.345 -3.301 -4.026 .016 LogP -1.376 .360

.020 5.207 2.432 .072 ConnolyAcc .049 .021

.000 3.793 1.021 .365 MolekularTo .000 .000

.000 -3.973 -.965 .389 Babalonind -3.345E-06 .000

.364 -3.009 -3.537 .024 LogP -1.235 .726

221.957 18.278 3.093 .036 HOMO 801.857 245.035

.122 5.611 .701 .522 ConnoluExs .164 .143

.022 6.248 2.577 .062 ConnolyAcc .047 .022

.000 4.347 1.113 .328 MolekularTo .000 .000

.000 -1.908 -.399 .710 Babalonind -2.512E-06 .000

.513 -2.869 -2.400 .074 LogP -1.162 .502

.021 5.774 2.445 .071 ConnolyAcc .035 .031

.001 .792 .095 .929 MolekularTo .000 .000

.373 -3.042 -3.671 .021 LogP -1.366 .360

.023 5.131 2.113 .102 ConnolyAcc .048 .021

.000 3.642 .858 .439 MolekularTo .000 .000

.000 -3.505 -.817 .460 Babalonind -3.253E-06 .000

-3.271 -3.826 .019 LogP -1.571 .301

5.363 2.373 .077 ConnolyAcces .037 .017

3.500 .907 .415 MolekularTopo .000 .000

-3.398 -.802 .468 Babalonindex -5.176E-06 .000

-2.549 -.533 .622 WienerIndex 6.033E-05 .002

-2.896 -1.700 .164 LogP -1.735 .353

21.434 3.272 .031 HOMO 583.802 165.009

5.353 2.203 .092 MolekularTopo .000 .000

4.503 .822 .457 Babalonindex -6.912E-06 .000

-2.679 -.450 .676 WienerIndex .001 .004

-4.032 -.512 .636

-2.770 -2.318 .081 LogP -1.334 .460

3.693 1.100 .333 ConnolyAcces .046 .027

1.605 .324 .762 MolekularTopo .000 .000

2.255 .242 .820 WienerIndex -.001 .004

-3.026 -3.794 .019 LogP -1.350 .348

5.125 2.351 .078 ConnolyAcces .049 .020

3.756 .940 .400 MolekularTopo .000 .000

-3.298 -.788 .475 Babalonindex -3.681E-06 .000