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MMsINC code: MMs00967521

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccccc2C(OCC)=O)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-2-28-20(27)12-5-3-4-6-15(12)22-17(24)10-14-13-9-11(21)7-8-16(13)23-18(14)19(25)26/h3-9,23H,2,10H2,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7708 kcal/mol

Physical Properties
Molecular Weight: 399.81 g/mol	logS: -5.53224	SlogP: 2.54267	Reactive groups: 0

Topological Properties
Globularity: 0.111929	Sterimol/B1: 2.5184	Sterimol/B2: 5.69161	Sterimol/B3: 6.35628
Sterimol/B4: 8.33908	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 648.949	Positive charged surface: 332.48	Negative charged surface: 312.68	Volume: 349.875
Hydrophobic surface: 470.465	Hydrophilic surface: 178.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00967520
CHEMDIV-ZINC04920398