MMsINC Database Search


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MMsINC code: MMs00603531

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

Brc1ccccc1OC(=O)c1cc(ccc1)C

InChI:

InChI=1/C14H11BrO2/c1-10-5-4-6-11(9-10)14(16)17-13-8-3-2-7-12(13)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8096 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -5.06325	SlogP: 3.97672	Reactive groups: 0

Topological Properties
Globularity: 0.0787637	Sterimol/B1: 2.36301	Sterimol/B2: 3.6819	Sterimol/B3: 4.91814
Sterimol/B4: 5.91411	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 473.092	Positive charged surface: 219.997	Negative charged surface: 253.095	Volume: 241.875
Hydrophobic surface: 446.878	Hydrophilic surface: 26.214

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.