MMsINC Database Search


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MMsINC code: MMs02824895

Type: Neutral
Formula: C₁₂H₉BrO

SMILES:

Brc1cc(O)ccc1-c1ccccc1

InChI:

InChI=1/C12H9BrO/c13-12-8-10(14)6-7-11(12)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)=53.9778 kcal/mol

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

Topological Properties
Globularity: 0.0525563	Sterimol/B1: 2.7073	Sterimol/B2: 3.20125	Sterimol/B3: 3.3842
Sterimol/B4: 4.84653	Sterimol/L: 12.7211

Surface and Volume Properties
Accessible surface: 404.849	Positive charged surface: 184.788	Negative charged surface: 216.088	Volume: 201.625
Hydrophobic surface: 353.118	Hydrophilic surface: 51.731

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.