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MMsINC code: MMs00967490

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-2-26-13-6-4-12(5-7-13)21-17(23)10-15-14-9-11(20)3-8-16(14)22-18(15)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)=68.1895 kcal/mol

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

Topological Properties
Globularity: 0.0774153	Sterimol/B1: 2.44523	Sterimol/B2: 5.17632	Sterimol/B3: 6.17666
Sterimol/B4: 6.61121	Sterimol/L: 17.771

Surface and Volume Properties
Accessible surface: 626.379	Positive charged surface: 348.755	Negative charged surface: 274.642	Volume: 332.75
Hydrophobic surface: 451.557	Hydrophilic surface: 174.822

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

MMs00967491
CHEMDIV-ZINC04920347