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ENAMINE-ZINC03887805

MMsINC code: MMs01528963

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)=37.2124 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: 0.0989156	Sterimol/B1: 2.097	Sterimol/B2: 3.0381	Sterimol/B3: 3.50632
Sterimol/B4: 4.60267	Sterimol/L: 10.4026

Surface and Volume Properties
Accessible surface: 336.751	Positive charged surface: 169.221	Negative charged surface: 167.53	Volume: 148.875
Hydrophobic surface: 230.165	Hydrophilic surface: 106.586

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