MMsINC Database Search


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MMsINC code: MMs00584235

Type: Neutral
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1cc(ccc1C)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H14BrNO2/c1-10-6-7-13(9-15(10)17)16(20)18-14-5-3-4-12(8-14)11(2)19/h3-9H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.945 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.918	SlogP: 4.21242	Reactive groups: 0

Topological Properties
Globularity: 0.0187529	Sterimol/B1: 2.9383	Sterimol/B2: 3.08635	Sterimol/B3: 3.88444
Sterimol/B4: 4.85161	Sterimol/L: 16.1015

Surface and Volume Properties
Accessible surface: 536.484	Positive charged surface: 248.413	Negative charged surface: 288.071	Volume: 280.125
Hydrophobic surface: 456.045	Hydrophilic surface: 80.439

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.