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Constitutional descriptors

OD-descriptors, independent from molecular connectivity and conformations.

Atom and bond counts, molecular weight sum of atomic properties, ets.


RelNo

Symbol

Name

References

1MWmolecular weight

Todeschini, R. &-. Consonni, V.,
Handbook of Molecular Descriptors.
Wiley-VCH, Weinheim (Germany),
(2000).

2AMWaverage molecular weight
3Svsum of atomic van der Waals volumes (scaled on Carbon atom)
4Sesum of atomic Sanderson electronegativities (scaled on Carbon atom)
5Spsum of atomic polarizabilities (scaled on Carbon atom)
6Sssum of Kier-Hall electrotopological states
7Mvmean atomic van der Waals volume (scaled on Carbon atom)
8Memean atomic Sanderson electronegativity (scaled on Carbon atom)
9Mpmean atomic polarizability (scaled on Carbon atom)
10Msmean electrotopological state
11nATnumber of atoms
12nSKnumber of non-H atoms
13nBTnumber of bonds
14nBOnumber of non-H bonds
15nBMnumber of multiple bonds
16SCBOsum of conventional bond orders (H-depleted)
17ARRaromatic ratio
18nCICnumber of rings
19nCIRnumber of circuits
20RBNnumber of rotatable bonds
21RBFrotatable bond fraction
22nDBnumber of double bonds
23nTBnumber of triple bonds
24nABnumber of aromatic bonds
25nHnumber of Hydrogen atoms
26nCnumber of Carbon atoms
27nNnumber of Nitrogen atoms
28nOnumber of Oxygen atoms
29nPnumber of Phosphorous atoms
30nSnumber of Sulfur atoms
31nFnumber of Fluorine atoms
32nCLnumber of Chlorine atoms
33nBRnumber of Bromine atoms
34nInumber of Iodine atoms
35nBnumber of Boron atoms
36nHMnumber of heavy atoms
37nXnumber of halogen atoms
38nR03number of 3-membered rings
39nR04number of 4-membered rings
40nR05number of 5-membered rings
41nR06number of 6-membered rings
42nR07number of 7-membered rings
43nR08number of 8-membered rings
44nR09number of 9-membered rings
45nR10number of 10-membered rings
46nR11number of 11-membered rings
47nR12number of 12-membered rings
48nBnznumber of benzene-like rings
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