1. Constitutional descriptors
Definition
Relevant Descriptors
OD-descriptors, independent from molecular connectivity and conformations. Atom and bond counts, molecular weight sum of atomic properties, etc.
| No. | Descriptor |
| 1 | Number of atoms |
| 2 | Relative number of C atoms |
| 3 | Relative number of H atoms |
| 4 | Relative number of O atoms |
| 5 | Relative number of N atoms |
| 6 | Relative number of S atoms |
| 7 | Number of single bonds |
| 8 | Relative number of single bonds |
| 9 | Relative number of double bonds |
| 10 | Relative number of triple bonds |
| 11 | Number of aromatic bonds |
| 12 | Relative number of aromatic bonds |
| 13 | Relative number of rings |
| 14 | Relative number of benzene rings |
| 15 | Molecular weight |
| 16 | Relative molecular weight |
| 17 | Gravitation index (all bonds) |
| 18 | Gravitation index (all pairs) |
| 19 | Cubic root of Gravitation index (all bonds) |
| 20 | Cubic root of Gravitation index (all pairs) |
| 21 | average molecular weight |
| 22 | sum of atomic van der Waals volumes (scaled on Carbon atom) |
| 23 | sum of atomic Sanderson electronegativities (scaled on Carbon atom) |
| 24 | sum of atomic polarizabilities (scaled on Carbon atom) |
| 25 | sum of Kier-Hall electrotopological states |
| 26 | mean atomic van der Waals volume (scaled on Carbon atom) |
| 27 | mean atomic Sanderson electronegativity (scaled on Carbon atom) |
| 28 | mean atomic polarizability (scaled on Carbon atom) |
| 29 | mean electrotopological state |
| 30 | number of non-H atoms |
| 31 | number of bonds |
| 32 | number of non-H bonds |
| 33 | number of multiple bonds |
| 34 | sum of conventional bond orders (H-depleted) |
| 35 | aromatic ratio |
| 36 | number of rings |
| 37 | number of circuits |
| 38 | number of rotatable bonds |
| 39 | rotatable bond fraction |
| 40 | number of double bonds |
| 41 | number of triple bonds |
| 42 | number of conjugated bonds |
| 43 | number of Hydrogen atoms |
| 44 | number of Carbon atoms |
| 45 | number of Nitrogen atoms |
| 46 | number of Oxygen atoms |
| 47 | number of Sulfur atoms |
| 48 | number of 3-membered rings |
| 49 | number of 4-membered rings |
| 50 | number of 5-membered rings |
| 51 | number of 6-membered rings |
| 52 | number of 7-membered rings |
| 53 | number of 8-membered rings |
| 54 | number of 9-membered rings |
| 55 | number of 10-membered rings |
| 56 | number of 11-membered rings |
| 57 | number of 12-membered rings |
| 58 | number of benzene-like rings |
