MMsINC Database Search


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MMsINC code: MMs02441021

Type: Ionized
Formula: C₁₃H₁₁ClNO₆-

SMILES:

Clc1cc(C(=O)[O-])c(N\C(=C/C(OC)=O)\C(OC)=O)cc1

InChI:

InChI=1/C13H12ClNO6/c1-20-11(16)6-10(13(19)21-2)15-9-4-3-7(14)5-8(9)12(17)18/h3-6,15H,1-2H3,(H,17,18)/p-1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1413 kcal/mol

Physical Properties
Molecular Weight: 312.685 g/mol	logS: -3.53319	SlogP: 0.3453	Reactive groups: 0

Topological Properties
Globularity: 0.0474445	Sterimol/B1: 2.67708	Sterimol/B2: 3.61768	Sterimol/B3: 4.26423
Sterimol/B4: 8.02603	Sterimol/L: 15.3847

Surface and Volume Properties
Accessible surface: 519.185	Positive charged surface: 283.762	Negative charged surface: 235.423	Volume: 260.75
Hydrophobic surface: 374.856	Hydrophilic surface: 144.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02441020
NCID-ZINC05104688