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MMsINC code: MMs00931801

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6631 kcal/mol

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -4.6617	SlogP: 2.76847	Reactive groups: 0

Topological Properties
Globularity: 0.15629	Sterimol/B1: 3.43501	Sterimol/B2: 4.74226	Sterimol/B3: 5.89694
Sterimol/B4: 7.63486	Sterimol/L: 15.2551

Surface and Volume Properties
Accessible surface: 606.024	Positive charged surface: 348.927	Negative charged surface: 253.825	Volume: 354.125
Hydrophobic surface: 516.072	Hydrophilic surface: 89.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00931800
CHEMDIV-ZINC04192567