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MMsINC code: MMs01715379

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H17ClN2O3/c20-14-6-8-15(9-7-14)22-18(23)12-25-19(24)10-5-13-11-21-17-4-2-1-3-16(13)17/h1-4,6-9,11,21H,5,10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9345 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.73062	SlogP: 3.93577	Reactive groups: 1

Topological Properties
Globularity: 0.0529336	Sterimol/B1: 2.31509	Sterimol/B2: 2.48667	Sterimol/B3: 5.28227
Sterimol/B4: 6.38233	Sterimol/L: 20.474

Surface and Volume Properties
Accessible surface: 642.727	Positive charged surface: 342.795	Negative charged surface: 294.962	Volume: 324.625
Hydrophobic surface: 505.849	Hydrophilic surface: 136.878

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.