MMsINC Database Search


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MMsINC code: MMs00592404

Type: Neutral
Formula: C₁₅H₉BrO₃

SMILES:

Brc1cc(ccc1)C=1Oc2c(cc(O)cc2)C(=O)C=1

InChI:

InChI=1/C15H9BrO3/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2882 kcal/mol

Physical Properties
Molecular Weight: 317.138 g/mol	logS: -5.27693	SlogP: 3.7709	Reactive groups: 1

Topological Properties
Globularity: 0.00195632	Sterimol/B1: 2.18856	Sterimol/B2: 2.22964	Sterimol/B3: 2.51009
Sterimol/B4: 6.41452	Sterimol/L: 15.2415

Surface and Volume Properties
Accessible surface: 486.39	Positive charged surface: 205.775	Negative charged surface: 280.615	Volume: 249.625
Hydrophobic surface: 390.819	Hydrophilic surface: 95.571

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.