MMsINC Database Search


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MMsINC code: MMs02091368

Type: Neutral
Formula: C₁₅H₉BrO₂

SMILES:

Brc1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2597 kcal/mol

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

Topological Properties
Globularity: 0.0476632	Sterimol/B1: 2.6008	Sterimol/B2: 2.76297	Sterimol/B3: 3.62496
Sterimol/B4: 4.99987	Sterimol/L: 15.7922

Surface and Volume Properties
Accessible surface: 477.431	Positive charged surface: 193.579	Negative charged surface: 283.851	Volume: 245.875
Hydrophobic surface: 423.531	Hydrophilic surface: 53.9

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.