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MMsINC code: MMs00967523

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccccc2OCC)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-2-26-16-6-4-3-5-15(16)21-17(23)10-13-12-9-11(20)7-8-14(12)22-18(13)19(24)25/h3-9,22H,2,10H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6624 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.94044	SlogP: 4.09937	Reactive groups: 0

Topological Properties
Globularity: 0.129223	Sterimol/B1: 2.47936	Sterimol/B2: 4.34737	Sterimol/B3: 5.82163
Sterimol/B4: 7.78338	Sterimol/L: 15.8002

Surface and Volume Properties
Accessible surface: 621.505	Positive charged surface: 346.949	Negative charged surface: 270.922	Volume: 330.5
Hydrophobic surface: 454.148	Hydrophilic surface: 167.357

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

MMs00967524
CHEMDIV-ZINC04920403