MMsINC Database Search


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MMsINC code: MMs03712688

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)NC(C(O)c2ccccc2)C)ccc1

InChI:

InChI=1/C16H17ClN2O2/c1-11(15(20)12-6-3-2-4-7-12)18-16(21)19-14-9-5-8-13(17)10-14/h2-11,15,20H,1H3,(H2,18,19,21)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.62 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.05505	SlogP: 3.6791	Reactive groups: 0

Topological Properties
Globularity: 0.140322	Sterimol/B1: 1.98235	Sterimol/B2: 3.63781	Sterimol/B3: 4.20801
Sterimol/B4: 8.56288	Sterimol/L: 14.843

Surface and Volume Properties
Accessible surface: 545.199	Positive charged surface: 278.234	Negative charged surface: 266.965	Volume: 284.875
Hydrophobic surface: 451.161	Hydrophilic surface: 94.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.