MMsINC Database Search


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MMsINC code: MMs02091597

Type: Neutral
Formula: C₂₂H₁₅BrO₂

SMILES:

Brc1cc(ccc1)C1=C(c2c(OC1=O)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C22H15BrO2/c1-14-10-11-18-19(12-14)25-22(24)21(16-8-5-9-17(23)13-16)20(18)15-6-3-2-4-7-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.661 kcal/mol

Physical Properties
Molecular Weight: 391.264 g/mol	logS: -7.89029	SlogP: 5.45291	Reactive groups: 0

Topological Properties
Globularity: 0.0990558	Sterimol/B1: 3.8616	Sterimol/B2: 4.83049	Sterimol/B3: 4.89432
Sterimol/B4: 6.2836	Sterimol/L: 15.1881

Surface and Volume Properties
Accessible surface: 580.013	Positive charged surface: 278.769	Negative charged surface: 301.244	Volume: 338.625
Hydrophobic surface: 524.448	Hydrophilic surface: 55.565

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.