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MMsINC code: MMs01712272

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1cc(ccc1)CCC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C17H16BrNO2/c1-12(20)15-7-2-3-8-16(15)19-17(21)10-9-13-5-4-6-14(18)11-13/h2-8,11H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2575 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.70092	SlogP: 4.22297	Reactive groups: 0

Topological Properties
Globularity: 0.0402083	Sterimol/B1: 2.51272	Sterimol/B2: 3.09432	Sterimol/B3: 4.04552
Sterimol/B4: 7.63418	Sterimol/L: 16.1371

Surface and Volume Properties
Accessible surface: 565.674	Positive charged surface: 281.668	Negative charged surface: 284.006	Volume: 298
Hydrophobic surface: 503.312	Hydrophilic surface: 62.362

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.