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MMsINC code: MMs01230853

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C16H16BrNO/c1-11-3-4-12(2)15(9-11)18-16(19)10-13-5-7-14(17)8-6-13/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6962 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -5.14112	SlogP: 4.24711	Reactive groups: 0

Topological Properties
Globularity: 0.0701669	Sterimol/B1: 1.969	Sterimol/B2: 3.67518	Sterimol/B3: 3.73343
Sterimol/B4: 7.74519	Sterimol/L: 15.5348

Surface and Volume Properties
Accessible surface: 533.71	Positive charged surface: 279.331	Negative charged surface: 254.379	Volume: 279
Hydrophobic surface: 507.235	Hydrophilic surface: 26.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.