MMsINC Database Search


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MMsINC code: MMs00051742

Type: Ionized
Formula: C₈H₄ClF₂O₂-

SMILES:

Clc1c(CC(=O)[O-])c(F)ccc1F

InChI:

InChI=1/C8H5ClF2O2/c9-8-4(3-7(12)13)5(10)1-2-6(8)11/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)=28.1797 kcal/mol

Physical Properties
Molecular Weight: 205.567 g/mol	logS: -3.00045	SlogP: 0.91057	Reactive groups: 0

Topological Properties
Globularity: 0.101809	Sterimol/B1: 2.77646	Sterimol/B2: 2.87116	Sterimol/B3: 3.60916
Sterimol/B4: 5.8617	Sterimol/L: 10.583

Surface and Volume Properties
Accessible surface: 340.348	Positive charged surface: 112.726	Negative charged surface: 227.622	Volume: 153.5
Hydrophobic surface: 257.949	Hydrophilic surface: 82.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00051741
APOLLO-ZINC02382100