Table 1.
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 | |
PV | Polar molecular volume | 0.501 | 0.741 | |
VOL | Total molecular volume | 0.991 | 0.062 | |
MOLWEIGHT | Molecular weight | 0.958 | 0.206 | |
Acceptor | H-bond acceptor counts | 0.464 | 0.799 | |
Donor | H-bond donor counts | 0.376 | 0.817 | |
BondCount | Total bond counts | 0.972 | 0.060 | |
Chiral | Counts of chiral center | 0.367 | 0.617 | |
Hydrophobe | Hydrophobic fragment counts | 0.767 | -0.417 | |
RingCount | Ring counts | 0.686 | -0.069 | |
RotBonds | Number of rotatable bonds | 0.630 | 0.428 | |
HeavyAtoms | Number of non-H atoms | 0.978 | 0.149 | |
Carbons | Number of carbons atoms | 0.943 | -0.228 | Perl |
Oxygens | Number of oxygen atoms | 0.425 | 0.793 | |
Nitrogens | Number of nitrogen atoms | 0.475 | 0.324 | |
Sulfurs | Number of sulfur atoms | 0.141 | -0.009 | |
Phosphorus | Number of phosphorus atoms | 0.162 | 0.617 | |
Halides | Number of halide atoms | 0.076 | -0.170 | |
DoubleBonds | Number of double bonds | 0.527 | 0.378 | |
TripleBonds | Number of triple bonds | -0.009 | -0.109 | |
RadOfGyration | Radius of gyration | 0.888 | 0.004 | Cerius 2 |
ShadowXY | Surface area projections | 0.967 | 0.076 | |
ShadowXZ | 0.951 | 0.053 | ||
ShadowYZ | 0.877 | 0.093 | ||
ShadowXYfrac | -0.610 | -0.027 | ||
ShadowXZfrac | -0.421 | -0.002 | ||
ShadowYZfrac | -0.289 | 0.039 | ||
Shadownu | 0.268 | -0.117 | ||
ShadowXlength | 0.849 | -0.008 | ||
ShadowYlength | 0.798 | 0.075 | ||
ShadowZlength | 0.756 | 0.059 | ||
Density | Density | -0.089 | 0.354 | |
PMImag | Principal moment of inertia | 0.819 | 0.134 | |
AlogP | Log of the partition coefficient using Ghose and Crippen's method. | 0.425 | -0.727 | |
AlogP98 | Log of the partition coefficient, atom-type value, using latest parameters. | 0.365 | -0.852 | |
Fh2o | Desolvation free energy for water | -0.479 | -0.762 | |
Foct | Desolvation free energy for octanol | -0.578 | -0.617 | |
LogP | Log of the partition coefficient. | -0.022 | -0.892 | |
MR | Molar refractivity using Hopfinger's method. | 0.835 | -0.110 | |
MolRef | Molar refractivity using linear additive method based on AlogP atom types | 0.986 | -0.033 | |
JX | Balaban indices | -0.567 | 0.027 | |
Kappa1 | Kappa topological indices | 0.969 | 0.189 | |
Kappa2 | 0.926 | 0.026 | ||
Kappa3 | 0.691 | 0.033 | ||
Kappa1AM | 0.958 | 0.220 | ||
Kappa2AM | 0.901 | 0.050 | ||
Kappa3AM | 0.630 | 0.046 | ||
PHI | Molecular flexibility index | 0.800 | 0.078 | |
SC0 | Subgraph topological counts | 0.980 | 0.147 | |
SC1 | 0.973 | 0.125 | ||
SC2 | 0.943 | 0.186 | ||
SC3P | 0.904 | 0.141 | ||
SC3C | 0.749 | 0.389 | ||
SC3CH | 0.016 | -0.086 | ||
CHI0 | Kier and Hall Chi connectivity indices | 0.974 | 0.190 | |
CHI1 | 0.983 | 0.115 | ||
CHI2 | 0.958 | 0.210 | ||
CHI3P | 0.939 | 0.136 | ||
CHI3C | 0.655 | 0.484 | ||
CHI3CH | 0.015 | -0.087 | ||
CHIV0 | 0.990 | 0.076 | ||
CHIV1 | 0.971 | 0.120 | ||
CHIV2 | 0.913 | 0.137 | ||
CHIV3P | 0.838 | 0.096 | ||
CHIV3C | 0.476 | 0.148 | ||
CHIV3CH | 0.016 | -0.088 | ||
Wiener | Wiener topological index | 0.854 | 0.186 | |
logZ | Logarithm of Hosoya topological index | -0.220 | -0.131 | |
Zagreb | Zagreb topological index | 0.958 | 0.162 |
*The first factor explains 52.8% of the variance and the second explains 12.7%. Factors with high loadings (>0.9 for first factors and >0.8 for second factors) are shown in bold.