24. Electrostatic descriptors
Definition
Relevant descriptors
Electrostatic descriptors are used to quantify electric charge distribution and electronic density of a molecule. Electrostatic descriptor is classified into 3 different types. They are those that are related to atoms such as partial atomic charge, those that are related to the molecule such as topographic electronic index, and Charged Partial Surface Area(CPSA).
| No. | Descriptor |
| 1 | max partial charge (S) [Zefirov] |
| 2 | min partial charge (S) [Zefirov] |
| 3 | max partial charge (C) [Zefirov] |
| 4 | min partial charge (C) [Zefirov] |
| 5 | max partial charge (N) [Zefirov] |
| 6 | min partial charge (N) [Zefirov] |
| 7 | max partial charge (O) [Zefirov] |
| 8 | min partial charge (O) [Zefirov] |
| 9 | max partial charge (H) [Zefirov] |
| 10 | min partial charge (H) [Zefirov] |
| 11 | man partial charge |
| 12 | min partial charge |
| 13 | polarity parameter |
| 14 | polarity parameter/square distance |
| 15 | Topographic electronic index (all pairs) [Zefirov] |
| 16 | Topographic electronic index (all bonds) [Zefirov] |
| 17 | TMSA [Zefirov] |
| 18 | PPSA-1 [Zefirov] |
| 19 | PNSA-1 [Zefirov] |
| 20 | DPSA-1 [Zefirov] |
| 21 | FPSA-1 [Zefirov] |
| 22 | FNSA-1 [Zefirov] |
| 23 | WPSA-1 [Zefirov] |
| 24 | WNSA-1 [Zefirov] |
| 25 | PPSA-2 [Zefirov] |
| 26 | PNSA-2 [Zefirov] |
| 27 | DPSA-2 [Zefirov] |
| 28 | FPSA-2 [Zefirov] |
| 29 | FNSA-2 [Zefirov] |
| 30 | WPSA-2 [Zefirov] |
| 31 | WNSA-2 [Zefirov] |
| 32 | PPSA-3 [Zefirov] |
| 33 | PNSA-3 [Zefirov] |
| 34 | DPSA-3 [Zefirov] |
| 35 | FPSA-3 [Zefirov] |
| 36 | FNSA-3 [Zefirov] |
| 37 | WPSA-3 [Zefirov] |
| 38 | WNSA-3 [Zefirov] |
| 39 | RPCG (most positive charge / total positive charge) [Zefirov] |
| 40 | RPCS (most positive surface area * RPCG) [Zefirov] |
| 41 | RNCG (most negative charge / total positive charge) [Zefirov] |
| 42 | RNCS (most negative surface area * RNCG) [Zefirov] |
| 43 | min(nHA, nHD) [Zefirov] |
| 44 | count of HA sites [Zefirov] |
| 45 | count of HD sites [Zefirov] |
| 46 | HA dep. HDSA-1 [Zefirov] |
| 47 | HA dep. HDSA-1/TMSA [Zefirov] |
| 48 | HA dep. HDSA-2 [Zefirov] |
| 49 | HA dep. HDSA-2/TMSA [Zefirov] |
| 50 | HA dep. HDSA-2/sqrt(TMSA) [Zefirov] |
| 51 | HA dep. HDCA-1 [Zefirov] |
| 52 | HA dep. HDCA-1/TMSA [Zefirov] |
| 53 | HA dep. HDCA-2 [Zefirov] |
| 54 | HA dep. HDCA-2/TMSA [Zefirov] |
| 55 | HA dep. HDCA-2/sqrt(TMSA) [Zefirov] |
| 56 | HASA-1 [Zefirov] |
| 57 | HASA-1/TMSA [Zefirov] |
| 58 | HASA-2 [Zefirov] |
| 59 | HASA-2/TMSA [Zefirov] |
| 60 | HASA-2/sqrt(TMSA) [Zefirov] |
| 61 | HACA-1 [Zefirov] |
| 62 | HACA-1/TMSA [Zefirov] |
| 63 | HACA-2 [Zefirov] |
| 64 | HACA-2/TMSA [Zefirov] |
| 65 | HACA-2/sqrt(TMSA) [Zefirov] |
