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ENAMINE-ZINC03887805

MMsINC code: MMs01528964

Type: Tautomer
Formula: C₉H₇FO₂

SMILES:

Fc1ccc(cc1)/C(/O)=C/C=O

InChI:

InChI=1/C9H7FO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-6,12H/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.151 g/mol	logS: -1.86587	SlogP: 1.9235	Reactive groups: 1

Topological Properties
Globularity: 0.000394125	Sterimol/B1: 2.12731	Sterimol/B2: 2.14135	Sterimol/B3: 2.49736
Sterimol/B4: 5.09966	Sterimol/L: 11.7719

Surface and Volume Properties
Accessible surface: 338.914	Positive charged surface: 163.749	Negative charged surface: 175.165	Volume: 149.75
Hydrophobic surface: 236.702	Hydrophilic surface: 102.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01528962
ENAMINE-ZINC03887805