MMsINC Database Search


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MMsINC code: MMs02739963

Type: Neutral
Formula: C₂₂H₁₅BrO₂

SMILES:

BrC1(C(c2ccccc2)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H15BrO2/c23-22(20(24)17-13-7-8-14-18(17)21(22)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.28 kcal/mol

Physical Properties
Molecular Weight: 391.264 g/mol	logS: -6.7089	SlogP: 5.4513	Reactive groups: 0

Topological Properties
Globularity: 0.138721	Sterimol/B1: 2.44006	Sterimol/B2: 3.97832	Sterimol/B3: 4.53064
Sterimol/B4: 9.34696	Sterimol/L: 13.266

Surface and Volume Properties
Accessible surface: 550.677	Positive charged surface: 264.995	Negative charged surface: 285.682	Volume: 331.625
Hydrophobic surface: 460.508	Hydrophilic surface: 90.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.