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MMsINC code: MMs00840726

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H19ClN2O3/c18-10-6-7-14-12(8-10)13(16(20-14)17(22)23)9-15(21)19-11-4-2-1-3-5-11/h6-8,11,20H,1-5,9H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1984 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -4.21013	SlogP: 3.51087	Reactive groups: 0

Topological Properties
Globularity: 0.0706411	Sterimol/B1: 3.11654	Sterimol/B2: 3.99886	Sterimol/B3: 4.06463
Sterimol/B4: 8.60684	Sterimol/L: 15.0087

Surface and Volume Properties
Accessible surface: 571.633	Positive charged surface: 347.117	Negative charged surface: 220.934	Volume: 304
Hydrophobic surface: 428.165	Hydrophilic surface: 143.468

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00840727
CHEMDIV-ZINC00211873