MMsINC Database Search


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MMsINC code: MMs02352106

Type: Neutral
Formula: C₉H₅BrO₂

SMILES:

Brc1cc2C=CC(Oc2cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8769 kcal/mol

Physical Properties
Molecular Weight: 225.041 g/mol	logS: -3.86139	SlogP: 2.3813	Reactive groups: 0

Topological Properties
Globularity: 2.25142e-07	Sterimol/B1: 2.16529	Sterimol/B2: 2.16671	Sterimol/B3: 2.57044
Sterimol/B4: 5.34647	Sterimol/L: 11.3095

Surface and Volume Properties
Accessible surface: 353.354	Positive charged surface: 130.726	Negative charged surface: 222.628	Volume: 164.375
Hydrophobic surface: 287.074	Hydrophilic surface: 66.28

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.