MMsINC Database Search


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MMsINC code: MMs02267850

Type: Ionized
Formula: C₁₀H₈ClO₅-

SMILES:

Clc1cc(C(OC)=O)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C10H9ClO5/c1-15-10(14)7-4-6(11)2-3-8(7)16-5-9(12)13/h2-4H,5H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3433 kcal/mol

Physical Properties
Molecular Weight: 243.622 g/mol	logS: -2.80757	SlogP: 0.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0721866	Sterimol/B1: 2.33481	Sterimol/B2: 2.52361	Sterimol/B3: 3.54385
Sterimol/B4: 7.15141	Sterimol/L: 11.8468

Surface and Volume Properties
Accessible surface: 432.368	Positive charged surface: 208.942	Negative charged surface: 223.426	Volume: 199.25
Hydrophobic surface: 295.769	Hydrophilic surface: 136.599

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:

MMs02267849
NCID-ZINC01619275