MMsINC Database Search


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MMsINC code: MMs02354962

Type: Ionized
Formula: C₈H₅ClIO₃-

SMILES:

Ic1cc(Cl)ccc1OCC(=O)[O-]

InChI:

InChI=1/C8H6ClIO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8265 kcal/mol

Physical Properties
Molecular Weight: 311.482 g/mol	logS: -3.41736	SlogP: 1.0733	Reactive groups: 0

Topological Properties
Globularity: 0.0361799	Sterimol/B1: 2.51674	Sterimol/B2: 2.95306	Sterimol/B3: 2.95404
Sterimol/B4: 7.01327	Sterimol/L: 12.5051

Surface and Volume Properties
Accessible surface: 404.46	Positive charged surface: 119.237	Negative charged surface: 285.222	Volume: 189.625
Hydrophobic surface: 305.188	Hydrophilic surface: 99.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02354961
NCID-ZINC01732199