MMsINC Database Search


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MMsINC code: MMs02334542

Type: Ionized
Formula: C₈H₄Cl₂FO₃-

SMILES:

Clc1cc(Cl)c(F)cc1OCC(=O)[O-]

InChI:

InChI=1/C8H5Cl2FO3/c9-4-1-5(10)7(2-6(4)11)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4545 kcal/mol

Physical Properties
Molecular Weight: 238.021 g/mol	logS: -3.45511	SlogP: 1.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0360781	Sterimol/B1: 2.95333	Sterimol/B2: 2.95367	Sterimol/B3: 3.01693
Sterimol/B4: 6.06728	Sterimol/L: 12.5148

Surface and Volume Properties
Accessible surface: 389.323	Positive charged surface: 117.771	Negative charged surface: 271.551	Volume: 174.875
Hydrophobic surface: 289.269	Hydrophilic surface: 100.054

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:

MMs02334541
NCID-ZINC01706130