MMsINC Database Search


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MMsINC code: MMs02437479

Type: Neutral
Formula: C₁₉H₁₅BrO

SMILES:

Brc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15BrO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.908 kcal/mol

Physical Properties
Molecular Weight: 339.232 g/mol	logS: -5.78209	SlogP: 5.0448	Reactive groups: 0

Topological Properties
Globularity: 0.396713	Sterimol/B1: 2.37989	Sterimol/B2: 3.28272	Sterimol/B3: 4.68175
Sterimol/B4: 9.35995	Sterimol/L: 12.2877

Surface and Volume Properties
Accessible surface: 531.706	Positive charged surface: 238.23	Negative charged surface: 293.476	Volume: 297.5
Hydrophobic surface: 511.412	Hydrophilic surface: 20.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.