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MMsINC code: MMs00916875

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C16H17ClN2O4/c17-9-3-4-13-11(6-9)12(15(19-13)16(21)22)7-14(20)18-8-10-2-1-5-23-10/h3-4,6,10,19H,1-2,5,7-8H2,(H,18,20)(H,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7649 kcal/mol

Physical Properties
Molecular Weight: 335.767 g/mol	logS: -3.69446	SlogP: 1.02247	Reactive groups: 0

Topological Properties
Globularity: 0.0454594	Sterimol/B1: 3.15995	Sterimol/B2: 3.54676	Sterimol/B3: 4.2685
Sterimol/B4: 7.97453	Sterimol/L: 16.0375

Surface and Volume Properties
Accessible surface: 569.352	Positive charged surface: 318.227	Negative charged surface: 247.134	Volume: 296
Hydrophobic surface: 411.181	Hydrophilic surface: 158.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00916874
CHEMDIV-ZINC03863292