Table 3.
Type and chemical meaning of molecular descriptors in the best QSAR model.
| Descriptor | Type | Chemical Meaning |
|---|---|---|
| nR06 | Ring descriptors | Number of 6-membered rings |
| MATS6p | 2D autocorrelations | Moran autocorrelation of lag 6 weighted by polarizability |
| MATS4i | 2D autocorrelations | Moran autocorrelation of lag 4 weighted by ionization potential |
| JGI4 | 2D autocorrelations | Mean topological charge index of order 4 |
| SpMin7_Bh(i) | Burden eigenvalues | Smallest eigenvalue n. 7 of Burden matrix weighted by ionization potential |
| B01[C-O] | 2D Atom Pairs | Presence/absence of C–O at topological distance 1 |
| F04[C-O] | 2D Atom Pairs | Frequency of C–O at topological distance 4 |
| E HOMO | QM descriptors | Highest occupied molecular orbital energy |