MMsINC Database Search


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MMsINC code: MMs02311296

Type: Neutral
Formula: C₉H₉BrO

SMILES:

Br\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C9H9BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-7H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9403 kcal/mol

Physical Properties
Molecular Weight: 213.074 g/mol	logS: -2.77492	SlogP: 3.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0112319	Sterimol/B1: 2.37475	Sterimol/B2: 2.37535	Sterimol/B3: 2.78583
Sterimol/B4: 4.71962	Sterimol/L: 13.5104

Surface and Volume Properties
Accessible surface: 384.861	Positive charged surface: 179.48	Negative charged surface: 205.381	Volume: 175.125
Hydrophobic surface: 374.079	Hydrophilic surface: 10.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.