MMsINC Database Search


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MMsINC code: MMs02334546

Type: Ionized
Formula: C₈H₄Cl₂FO₃-

SMILES:

Clc1cc(F)cc(Cl)c1OCC(=O)[O-]

InChI:

InChI=1/C8H5Cl2FO3/c9-5-1-4(11)2-6(10)8(5)14-3-7(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)=46.8847 kcal/mol

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

Topological Properties
Globularity: 0.0379625	Sterimol/B1: 2.50199	Sterimol/B2: 2.58657	Sterimol/B3: 3.56819
Sterimol/B4: 5.99036	Sterimol/L: 11.4877

Surface and Volume Properties
Accessible surface: 378.391	Positive charged surface: 115.342	Negative charged surface: 263.049	Volume: 173.375
Hydrophobic surface: 279.797	Hydrophilic surface: 98.594

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:

MMs02334545
NCID-ZINC01706132