12. Geometrical descriptors
Definition
Relevant Descriptors
Different kinds of conformationally dependent descriptors based on the molecular geometry. Reliable values are obtained if reliable conformations were previously calculated.
| No | Descriptor |
| 1 | Moment of inertia A |
| 2 | Moment of inertia B |
| 3 | Moment of inertia C |
| 4 | XY Shadow |
| 5 | XY Shadow / XY Rectangle |
| 6 | YZ Shadow |
| 7 | YZ Shadow / YZ Rectangle |
| 8 | ZX Shadow |
| 9 | ZX Shadow / ZX Rectangle |
| 10 | Molecular volume |
| 11 | Molecular volume / XYZ Box |
| 12 | Molecular surface area |
| 13 | 3D-Wiener index |
| 14 | 3D-Balaban index |
| 15 | 3D-Harary index |
| 16 | average geometric distance degree |
| 17 | distance/distance index |
| 18 | average distance/distance degree |
| 19 | gravitational index G1 |
| 20 | gravitational index G2 (bond-restricted) |
| 21 | radius of gyration (mass weighted) |
| 22 | span R |
| 23 | average span R |
| 24 | molecular eccentricity |
| 25 | spherosity index |
| 26 | asphericity index |
| 27 | folding degree index |
| 28 | 3D Petitjean shape index |
| 29 | Length / Breadth by WHIM |
| 30 | absolute eigenvalue sum on geometry matrix |
| 31 | Harmonic Oscillator Model of Aromaticity index |
| 32 | Jug ring current index |
| 33 | aromaticity index |
| 34 | Homeostasis Model Assessment (HOMA) total index |
| 35 | CoMMA displacement (atomic masses) |
| 36 | CoMMA quadrupole xx (atomic masses) |
| 37 | CoMMA quadrupole yy (atomic masses) |
| 38 | CoMMA quadrupole zz (atomic masses) |
| 39 | CoMMA displacement (atomic van der Waals volumes) |
| 40 | CoMMA quadrupole xx (atomic van der Waals volumes) |
| 41 | CoMMA quadrupole yy (atomic van der Waals volumes) |
| 42 | CoMMA quadrupole zz (atomic van der Waals volumes) |
| 43 | CoMMA displacement (atomic Sanderson electronegativities) |
| 44 | CoMMA quadrupole xx (atomic Sanderson electronegativities) |
| 45 | CoMMA quadrupole yy (atomic Sanderson electronegativities) |
| 46 | CoMMA quadrupole zz (atomic Sanderson electronegativities) |
| 47 | CoMMA displacement (atomic polarizabilities) |
| 48 | CoMMA quadrupole xx (atomic polarizabilities) |
| 49 | CoMMA quadrupole yy (atomic polarizabilities) |
| 50 | CoMMA quadrupole zz (atomic polarizabilities) |
| 51 | sum of geometrical distances between N..N |
| 52 | sum of geometrical distances between N..O |
| 53 | sum of geometrical distances between N..S |
| 54 | sum of geometrical distances between O..O |
| 55 | sum of geometrical distances between O..S |
| 56 | sum of geometrical distances between S..S |
