MMsINC Database Search


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MMsINC code: MMs02269320

Type: Neutral
Formula: C₁₂H₉BrO

SMILES:

Brc1cc(-c2ccccc2)c(O)cc1

InChI:

InChI=1/C12H9BrO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3007 kcal/mol

Physical Properties
Molecular Weight: 249.107 g/mol	logS: -4.5397	SlogP: 3.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0587378	Sterimol/B1: 2.69539	Sterimol/B2: 3.13247	Sterimol/B3: 4.23892
Sterimol/B4: 4.68789	Sterimol/L: 12.1526

Surface and Volume Properties
Accessible surface: 414.493	Positive charged surface: 171.33	Negative charged surface: 238.377	Volume: 205.25
Hydrophobic surface: 376.599	Hydrophilic surface: 37.894

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.