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MMsINC code: MMs00967543

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(C)c2ccccc2OCC)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-3-27-17-7-5-4-6-16(17)23(2)18(24)11-14-13-10-12(21)8-9-15(13)22-19(14)20(25)26/h4-10,22H,3,11H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9266 kcal/mol

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -5.0949	SlogP: 2.78897	Reactive groups: 0

Topological Properties
Globularity: 0.102692	Sterimol/B1: 2.62601	Sterimol/B2: 3.02157	Sterimol/B3: 4.62593
Sterimol/B4: 8.74152	Sterimol/L: 15.555

Surface and Volume Properties
Accessible surface: 604.974	Positive charged surface: 325.36	Negative charged surface: 275.801	Volume: 349.375
Hydrophobic surface: 478.115	Hydrophilic surface: 126.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00967542
CHEMDIV-ZINC04920454