MMsINC Database Search


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MMsINC code: MMs00613424

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(ccc1OCC)C

InChI:

InChI=1/C16H16BrNO2/c1-3-20-15-9-4-11(2)10-14(15)18-16(19)12-5-7-13(17)8-6-12/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7973 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.29677	SlogP: 4.40852	Reactive groups: 0

Topological Properties
Globularity: 0.0253927	Sterimol/B1: 2.14405	Sterimol/B2: 2.40908	Sterimol/B3: 2.86902
Sterimol/B4: 9.8249	Sterimol/L: 15.4251

Surface and Volume Properties
Accessible surface: 560.5	Positive charged surface: 290.979	Negative charged surface: 269.52	Volume: 285.625
Hydrophobic surface: 500.97	Hydrophilic surface: 59.53

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.