MMsINC Database Search


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MMsINC code: MMs03214218

Type: Neutral
Formula: C₉H₉BrO

SMILES:

Brc1ccccc1OCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.322 kcal/mol

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

Topological Properties
Globularity: 0.0284115	Sterimol/B1: 2.10856	Sterimol/B2: 3.04941	Sterimol/B3: 3.78936
Sterimol/B4: 5.44618	Sterimol/L: 12.2587

Surface and Volume Properties
Accessible surface: 381.707	Positive charged surface: 172.574	Negative charged surface: 209.133	Volume: 176
Hydrophobic surface: 320.417	Hydrophilic surface: 61.29

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.