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NCID-ZINC01669695

MMsINC code: MMs02305752

Type: Tautomer
Formula: C₉H₇BrO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\O

InChI:

InChI=1/C9H7BrO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-6,11H/b6-5+

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 227.057 g/mol	logS: -2.66128	SlogP: 2.7035	Reactive groups: 1

Topological Properties
Globularity: 8.97793e-08	Sterimol/B1: 2.16494	Sterimol/B2: 2.16706	Sterimol/B3: 2.52969
Sterimol/B4: 5.21615	Sterimol/L: 13.5771

Surface and Volume Properties
Accessible surface: 378.141	Positive charged surface: 138.526	Negative charged surface: 239.615	Volume: 173.625
Hydrophobic surface: 290.037	Hydrophilic surface: 88.104

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

search links for this molecule:

Parent related molecule:

MMs02305749
NCID-ZINC01669695