MMsINC Database Search


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MMsINC code: MMs00020641

Type: Ionized
Formula: C₈H₄F₃O₃-

SMILES:

FC(F)(F)Oc1ccccc1C(=O)[O-]

InChI:

InChI=1/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8696 kcal/mol

Physical Properties
Molecular Weight: 205.111 g/mol	logS: -2.80406	SlogP: 1.3686	Reactive groups: 0

Topological Properties
Globularity: 0.0606109	Sterimol/B1: 2.73231	Sterimol/B2: 2.80707	Sterimol/B3: 3.60828
Sterimol/B4: 5.54814	Sterimol/L: 10.1768

Surface and Volume Properties
Accessible surface: 333.719	Positive charged surface: 108.162	Negative charged surface: 225.557	Volume: 149.625
Hydrophobic surface: 150.822	Hydrophilic surface: 182.897

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:

MMs00020640
ALFAAESAR-ZINC00167135