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MMsINC code: MMs00042046

Type: Neutral
Formula: C₁₅H₉BrO₂

SMILES:

Brc1ccc(cc1)C1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0662 kcal/mol

Physical Properties
Molecular Weight: 301.139 g/mol	logS: -4.93786	SlogP: 3.6119	Reactive groups: 0

Topological Properties
Globularity: 0.143867	Sterimol/B1: 3.16306	Sterimol/B2: 3.76663	Sterimol/B3: 4.21905
Sterimol/B4: 5.0332	Sterimol/L: 14.0632

Surface and Volume Properties
Accessible surface: 467.21	Positive charged surface: 181.288	Negative charged surface: 285.922	Volume: 243.5
Hydrophobic surface: 387.884	Hydrophilic surface: 79.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00042047
APOLLO-ZINC00001055