MMsINC Database Search


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MMsINC code: MMs00042256

Type: Neutral
Formula: C₉H₅BrO₃

SMILES:

Brc1cc2c(OC(=O)C=C2O)cc1

InChI:

InChI=1/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9723 kcal/mol

Physical Properties
Molecular Weight: 241.04 g/mol	logS: -3.53547	SlogP: 2.267	Reactive groups: 0

Topological Properties
Globularity: 2.19429e-07	Sterimol/B1: 2.16513	Sterimol/B2: 2.16687	Sterimol/B3: 3.43147
Sterimol/B4: 4.72596	Sterimol/L: 10.9148

Surface and Volume Properties
Accessible surface: 364.121	Positive charged surface: 143.488	Negative charged surface: 220.633	Volume: 170.75
Hydrophobic surface: 255.346	Hydrophilic surface: 108.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.