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MMsINC code: MMs00927610

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)ccc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-22-16-9-4-3-8-14(16)15(18(22)19(24)25)11-17(23)21-13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4306 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.04452	SlogP: 3.12567	Reactive groups: 0

Topological Properties
Globularity: 0.101888	Sterimol/B1: 2.38957	Sterimol/B2: 3.31842	Sterimol/B3: 4.18046
Sterimol/B4: 8.33453	Sterimol/L: 14.6659

Surface and Volume Properties
Accessible surface: 583.164	Positive charged surface: 287.087	Negative charged surface: 290.956	Volume: 324.75
Hydrophobic surface: 476.553	Hydrophilic surface: 106.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00927609
CHEMDIV-ZINC04116134