MMsINC Database Search


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MMsINC code: MMs01042287

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2c(C)c([nH]c2C)C(=O)C)c(cc1)C

InChI:

InChI=1/C16H17ClN2O2/c1-8-5-6-12(17)7-13(8)19-16(21)14-9(2)15(11(4)20)18-10(14)3/h5-7,18H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1554 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.6319	SlogP: 4.04826	Reactive groups: 0

Topological Properties
Globularity: 0.0919301	Sterimol/B1: 2.34788	Sterimol/B2: 2.52466	Sterimol/B3: 5.48134
Sterimol/B4: 6.93385	Sterimol/L: 15.8071

Surface and Volume Properties
Accessible surface: 543.285	Positive charged surface: 278.146	Negative charged surface: 265.139	Volume: 285.25
Hydrophobic surface: 456.293	Hydrophilic surface: 86.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.