Table 5.
Definitions of molecular descriptors present in the models
| No. | Descriptors | Brief description |
|---|---|---|
| 1 | ATS8p | Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities |
| 2 | MATS7v | Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes |
| 3 | MATS4m | Moran autocorrelation - lag 4 / weighted by atomic masses |
| 4 | MATS6m | Moran autocorrelation - lag 6 / weighted by atomic masses |
| 5 | MATS5p | Moran autocorrelation - lag 5 / weighted by atomic polarizabilities |
| 6 | MATS6e | Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities |
| 7 | MATS7e | Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities |
| 8 | GATS4v | Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes |
| 9 | GATS7v | Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes |
| 10 | GATS6m | Geary autocorrelation - lag 6 / weighted by atomic masses |
| 11 | GATS4p | Geary autocorrelation - lag 4 / weighted by atomic polarizabilities |
| 12 | GATS7p | Geary autocorrelation - lag 7 / weighted by atomic polarizabilities |
| 13 | GATS8e | Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities |
| 14 | X3A | average connectivity index chi-3 |
| 15 | X3AV | average valence connectivity index chi-3 |
| 16 | H-048 | H attached to C2(sp3) / C1(sp2) / C0(sp) |
| 17 | H-052 | H attached to C0(sp3) with 1X attached to next C |
| 18 | G(O..O) | sum of geometrical distances between O..O |
| 19 | Lop | Lopping centric index |
| 20 | nPhX | number of X-C on aromatic ring |
| 21 | nROR | number of ethers (aliphatic) |
| 22 | ASP | Asphericity |
| 23 | DMY(DipY) | Molecular dipole moment at Y-direction |