MMsINC Database Search


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MMsINC code: MMs02269321

Type: Neutral
Formula: C₁₂H₉BrO₂

SMILES:

Brc1cc(cc(O)c1O)-c1ccccc1

InChI:

InChI=1/C12H9BrO2/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9609 kcal/mol

Physical Properties
Molecular Weight: 265.106 g/mol	logS: -4.17775	SlogP: 3.5273	Reactive groups: 0

Topological Properties
Globularity: 0.00547429	Sterimol/B1: 2.11173	Sterimol/B2: 2.36035	Sterimol/B3: 3.81035
Sterimol/B4: 5.36045	Sterimol/L: 12.7116

Surface and Volume Properties
Accessible surface: 425.724	Positive charged surface: 174.705	Negative charged surface: 239.947	Volume: 209.125
Hydrophobic surface: 336.26	Hydrophilic surface: 89.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.