MMsINC Database Search


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MMsINC code: MMs02318555

Type: Ionized
Formula: C₈H₆ClO₃-

SMILES:

Clc1cc(CC(=O)[O-])c(O)cc1

InChI:

InChI=1/C8H7ClO3/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,10H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.55934 kcal/mol

Physical Properties
Molecular Weight: 185.586 g/mol	logS: -2.04854	SlogP: 0.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0588832	Sterimol/B1: 2.86537	Sterimol/B2: 3.07597	Sterimol/B3: 3.52508
Sterimol/B4: 4.61283	Sterimol/L: 10.5406

Surface and Volume Properties
Accessible surface: 342.585	Positive charged surface: 128.946	Negative charged surface: 213.639	Volume: 152.25
Hydrophobic surface: 234.089	Hydrophilic surface: 108.496

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:

MMs02318554
NCID-ZINC01685368