MMsINC Database Search


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MMsINC code: MMs00716813

Type: Neutral
Formula: C₉H₅BrO₂

SMILES:

BrC1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C9H5BrO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8983 kcal/mol

Physical Properties
Molecular Weight: 225.041 g/mol	logS: -3.93008	SlogP: 2.3414	Reactive groups: 0

Topological Properties
Globularity: 1.72697e-07	Sterimol/B1: 2.16417	Sterimol/B2: 2.16783	Sterimol/B3: 4.38764
Sterimol/B4: 4.75636	Sterimol/L: 9.89751

Surface and Volume Properties
Accessible surface: 348.641	Positive charged surface: 129.198	Negative charged surface: 219.442	Volume: 163.125
Hydrophobic surface: 281.764	Hydrophilic surface: 66.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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.