MMsINC Database Search


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MMsINC code: MMs00009595

Type: Ionized
Formula: C₁₀H₈F₃O₃-

SMILES:

FC(F)(F)C(OC)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7679 kcal/mol

Physical Properties
Molecular Weight: 233.165 g/mol	logS: -2.84036	SlogP: 1.5719	Reactive groups: 1

Topological Properties
Globularity: 0.157664	Sterimol/B1: 2.87331	Sterimol/B2: 3.8802	Sterimol/B3: 4.05923
Sterimol/B4: 5.33142	Sterimol/L: 10.9042

Surface and Volume Properties
Accessible surface: 375.756	Positive charged surface: 171.718	Negative charged surface: 204.037	Volume: 185
Hydrophobic surface: 236.517	Hydrophilic surface: 139.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00009594
ACROSORGANICS-ZINC01587357