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MMsINC code: MMs01870885

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄-

SMILES:

Clc1cccc(Cl)c1Nc1ccccc1CC(OCC(=O)[O-])=O

InChI:

InChI=1/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4393 kcal/mol

Physical Properties
Molecular Weight: 353.181 g/mol	logS: -5.17327	SlogP: 2.57257	Reactive groups: 1

Topological Properties
Globularity: 0.104225	Sterimol/B1: 2.55181	Sterimol/B2: 3.73834	Sterimol/B3: 4.35916
Sterimol/B4: 9.62882	Sterimol/L: 13.6243

Surface and Volume Properties
Accessible surface: 552.616	Positive charged surface: 259.881	Negative charged surface: 292.735	Volume: 298.875
Hydrophobic surface: 443.627	Hydrophilic surface: 108.989

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:

MMs01870884
IBS-ZINC03805798