Descriptors | Characterization | Factor loadings | Software | |
---|---|---|---|---|
 |  | 1 | 2 |  |
AREA | Total molecular surface area | 0.974 | 0.103 | Sybyl |
PSA | Polar molecular surface area | 0.255 | 0.892 | Â |
PV | Polar molecular volume | 0.501 | 0.741 | Â |
VOL | Total molecular volume | 0.991 | 0.062 | Â |
MOLWEIGHT | Molecular weight | 0.958 | 0.206 | Â |
Acceptor | H-bond acceptor counts | 0.464 | 0.799 | Â |
Donor | H-bond donor counts | 0.376 | 0.817 | Â |
BondCount | Total bond counts | 0.972 | 0.060 | Â |
Chiral | Counts of chiral center | 0.367 | 0.617 | Â |
Hydrophobe | Hydrophobic fragment counts | 0.767 | -0.417 | Â |
RingCount | Ring counts | 0.686 | -0.069 | Â |
RotBonds | Number of rotatable bonds | 0.630 | 0.428 | Â |
HeavyAtoms | Number of non-H atoms | 0.978 | 0.149 | Â |
Carbons | Number of carbons atoms | 0.943 | -0.228 | Perl |
Oxygens | Number of oxygen atoms | 0.425 | 0.793 | Â |
Nitrogens | Number of nitrogen atoms | 0.475 | 0.324 | Â |
Sulfurs | Number of sulfur atoms | 0.141 | -0.009 | Â |
Phosphorus | Number of phosphorus atoms | 0.162 | 0.617 | Â |
Halides | Number of halide atoms | 0.076 | -0.170 | Â |
DoubleBonds | Number of double bonds | 0.527 | 0.378 | Â |
TripleBonds | Number of triple bonds | -0.009 | -0.109 | Â |
RadOfGyration | Radius of gyration | 0.888 | 0.004 | Cerius 2 |
ShadowXY | Surface area projections | 0.967 | 0.076 | Â |
ShadowXZ | Â | 0.951 | 0.053 | Â |
ShadowYZ | Â | 0.877 | 0.093 | Â |
ShadowXYfrac | Â | -0.610 | -0.027 | Â |
ShadowXZfrac | Â | -0.421 | -0.002 | Â |
ShadowYZfrac | Â | -0.289 | 0.039 | Â |
Shadownu | Â | 0.268 | -0.117 | Â |
ShadowXlength | Â | 0.849 | -0.008 | Â |
ShadowYlength | Â | 0.798 | 0.075 | Â |
ShadowZlength | Â | 0.756 | 0.059 | Â |
Density | Density | -0.089 | 0.354 | Â |
PMImag | Principal moment of inertia | 0.819 | 0.134 | Â |
AlogP | Log of the partition coefficient using Ghose and Crippen's method. | 0.425 | -0.727 | Â |
AlogP98 | Log of the partition coefficient, atom-type value, using latest parameters. | 0.365 | -0.852 | Â |
Fh2o | Desolvation free energy for water | -0.479 | -0.762 | Â |
Foct | Desolvation free energy for octanol | -0.578 | -0.617 | Â |
LogP | Log of the partition coefficient. | -0.022 | -0.892 | Â |
MR | Molar refractivity using Hopfinger's method. | 0.835 | -0.110 | Â |
MolRef | Molar refractivity using linear additive method based on AlogP atom types | 0.986 | -0.033 | Â |
JX | Balaban indices | -0.567 | 0.027 | Â |
Kappa1 | Kappa topological indices | 0.969 | 0.189 | Â |
Kappa2 | Â | 0.926 | 0.026 | Â |
Kappa3 | Â | 0.691 | 0.033 | Â |
Kappa1AM | Â | 0.958 | 0.220 | Â |
Kappa2AM | Â | 0.901 | 0.050 | Â |
Kappa3AM | Â | 0.630 | 0.046 | Â |
PHI | Molecular flexibility index | 0.800 | 0.078 | Â |
SC0 | Subgraph topological counts | 0.980 | 0.147 | Â |
SC1 | Â | 0.973 | 0.125 | Â |
SC2 | Â | 0.943 | 0.186 | Â |
SC3P | Â | 0.904 | 0.141 | Â |
SC3C | Â | 0.749 | 0.389 | Â |
SC3CH | Â | 0.016 | -0.086 | Â |
CHI0 | Kier and Hall Chi connectivity indices | 0.974 | 0.190 | Â |
CHI1 | Â | 0.983 | 0.115 | Â |
CHI2 | Â | 0.958 | 0.210 | Â |
CHI3P | Â | 0.939 | 0.136 | Â |
CHI3C | Â | 0.655 | 0.484 | Â |
CHI3CH | Â | 0.015 | -0.087 | Â |
CHIV0 | Â | 0.990 | 0.076 | Â |
CHIV1 | Â | 0.971 | 0.120 | Â |
CHIV2 | Â | 0.913 | 0.137 | Â |
CHIV3P | Â | 0.838 | 0.096 | Â |
CHIV3C | Â | 0.476 | 0.148 | Â |
CHIV3CH | Â | 0.016 | -0.088 | Â |
Wiener | Wiener topological index | 0.854 | 0.186 | Â |
logZ | Logarithm of Hosoya topological index | -0.220 | -0.131 | Â |
Zagreb | Zagreb topological index | 0.958 | 0.162 | Â |