MMsINC Database Search


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MMsINC code: MMs02604531

Type: Ionized
Formula: C₁₅H₈ClO₆-

SMILES:

Clc1cc2c(OC(=C(OCC(=O)[O-])C2=O)c2occc2)cc1

InChI:

InChI=1/C15H9ClO6/c16-8-3-4-10-9(6-8)13(19)15(21-7-12(17)18)14(22-10)11-2-1-5-20-11/h1-6H,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2167 kcal/mol

Physical Properties
Molecular Weight: 319.676 g/mol	logS: -5.37705	SlogP: 1.6434	Reactive groups: 1

Topological Properties
Globularity: 0.0328651	Sterimol/B1: 2.38961	Sterimol/B2: 2.66365	Sterimol/B3: 3.46429
Sterimol/B4: 8.27462	Sterimol/L: 14.4497

Surface and Volume Properties
Accessible surface: 504.007	Positive charged surface: 214.085	Negative charged surface: 289.922	Volume: 260.5
Hydrophobic surface: 375.886	Hydrophilic surface: 128.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02604530
OTAVA-ZINC05607579