MMsINC Database Search


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MMsINC code: MMs01226731

Type: Neutral
Formula: C₁₅H₉BrO₂

SMILES:

Brc1cc2C=C(c3ccccc3)C(Oc2cc1)=O

InChI:

InChI=1/C15H9BrO2/c16-12-6-7-14-11(8-12)9-13(15(17)18-14)10-4-2-1-3-5-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1704 kcal/mol

Physical Properties
Molecular Weight: 301.139 g/mol	logS: -5.63888	SlogP: 3.9087	Reactive groups: 0

Topological Properties
Globularity: 0.0485806	Sterimol/B1: 2.83916	Sterimol/B2: 3.40495	Sterimol/B3: 4.21085
Sterimol/B4: 4.22062	Sterimol/L: 14.8421

Surface and Volume Properties
Accessible surface: 474.977	Positive charged surface: 195.553	Negative charged surface: 279.424	Volume: 244
Hydrophobic surface: 418.359	Hydrophilic surface: 56.618

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.