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MMsINC code: MMs00967596

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-26-13-5-2-11(3-6-13)10-21-17(23)9-15-14-8-12(20)4-7-16(14)22-18(15)19(24)25/h2-8,22H,9-10H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2565 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.55727	SlogP: 3.65337	Reactive groups: 0

Topological Properties
Globularity: 0.0281048	Sterimol/B1: 2.54926	Sterimol/B2: 3.94657	Sterimol/B3: 5.99485
Sterimol/B4: 6.70029	Sterimol/L: 18.7877

Surface and Volume Properties
Accessible surface: 639.325	Positive charged surface: 369.281	Negative charged surface: 266.497	Volume: 330.5
Hydrophobic surface: 472.592	Hydrophilic surface: 166.733

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

MMs00967597
CHEMDIV-ZINC04920576