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ENAMINE-ZINC03315228

MMsINC code: MMs01366479

Type: Tautomer
Formula: C₁₀H₉FO₂

SMILES:

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

InChI:

InChI=1/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-6,12H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7161 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.178 g/mol	logS: -2.17203	SlogP: 2.4702	Reactive groups: 1

Topological Properties
Globularity: 0.0119901	Sterimol/B1: 2.15774	Sterimol/B2: 2.44342	Sterimol/B3: 2.87053
Sterimol/B4: 4.68675	Sterimol/L: 12.264

Surface and Volume Properties
Accessible surface: 361.758	Positive charged surface: 179.429	Negative charged surface: 182.329	Volume: 167
Hydrophobic surface: 292.141	Hydrophilic surface: 69.617

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:

MMs01366475
ENAMINE-ZINC03315228