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PUBCHEM-ZINC02566009

MMsINC code: MMs02901953

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

BrCCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.48284	SlogP: 2.32217	Reactive groups: 1

Topological Properties
Globularity: 0.0550605	Sterimol/B1: 2.37501	Sterimol/B2: 2.51833	Sterimol/B3: 3.10948
Sterimol/B4: 4.8397	Sterimol/L: 13.489

Surface and Volume Properties
Accessible surface: 384.301	Positive charged surface: 177.928	Negative charged surface: 206.373	Volume: 180
Hydrophobic surface: 195.525	Hydrophilic surface: 188.776

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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Ions/Tautomers related molecules

MMs02901954
PUBCHEM-ZINC02566009