MMsINC Database Search


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MMsINC code: MMs02219734

Type: Neutral
Formula: C₉H₉BrO

SMILES:

Brc1ccc(OCC=C)cc1

InChI:

InChI=1/C9H9BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4205 kcal/mol

Physical Properties
Molecular Weight: 213.074 g/mol	logS: -3.02188	SlogP: 3.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0269533	Sterimol/B1: 2.097	Sterimol/B2: 3.06236	Sterimol/B3: 3.67085
Sterimol/B4: 4.07316	Sterimol/L: 13.7352

Surface and Volume Properties
Accessible surface: 385.781	Positive charged surface: 168.519	Negative charged surface: 217.262	Volume: 175.875
Hydrophobic surface: 318.043	Hydrophilic surface: 67.738

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.