MMsINC Database Search


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MMsINC code: MMs02706183

Type: Ionized
Formula: C₁₃H₅F₆O₃-

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H6F6O3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-1-2-10(22-9)11(20)21/h1-5H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7803 kcal/mol

Physical Properties
Molecular Weight: 323.168 g/mol	logS: -5.87458	SlogP: 3.9707	Reactive groups: 0

Topological Properties
Globularity: 0.0192224	Sterimol/B1: 2.57039	Sterimol/B2: 2.654	Sterimol/B3: 2.84016
Sterimol/B4: 6.88326	Sterimol/L: 13.7219

Surface and Volume Properties
Accessible surface: 465.995	Positive charged surface: 106.436	Negative charged surface: 359.559	Volume: 225.25
Hydrophobic surface: 164.785	Hydrophilic surface: 301.21

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:

MMs02706182
PUBCHEM-ZINC00569938