MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02626536

Type: Ionized
Formula: C₁₃H₁₁ClNO₄-

SMILES:

Clc1cc2[nH]c(C(=O)[O-])c(c2cc1)CC(OCC)=O

InChI:

InChI=1/C13H12ClNO4/c1-2-19-11(16)6-9-8-4-3-7(14)5-10(8)15-12(9)13(17)18/h3-5,15H,2,6H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0036 kcal/mol

Physical Properties
Molecular Weight: 280.687 g/mol	logS: -3.56225	SlogP: 1.29037	Reactive groups: 1

Topological Properties
Globularity: 0.0446839	Sterimol/B1: 3.16817	Sterimol/B2: 3.18119	Sterimol/B3: 4.02269
Sterimol/B4: 6.35453	Sterimol/L: 15.7873

Surface and Volume Properties
Accessible surface: 490.05	Positive charged surface: 245.412	Negative charged surface: 240.076	Volume: 241.375
Hydrophobic surface: 332.881	Hydrophilic surface: 157.169

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:

MMs02626535
PUBCHEM-ZINC00013234