PUBCHEM-ZINC06614265

MMsINC code: MMs03819388

• Type: Ionized
• Formula: C₅H₆F₃O₂-
• SMILES: FC(F)(F)C([O-])CC(=O)C
• InChI: InChI=1/C5H6F3O2/c1-3(9)2-4(10)5(6,7)8/h4H,2H2,1H3/q-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=38.6463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.095 g/mol
• logS: -0.76314
• SlogP: 1.7468
• Reactive groups: 1

Topological Properties

• Globularity: 0.144655
• Sterimol/B1: 2.88261
• Sterimol/B2: 2.97445
• Sterimol/B3: 3.41168
• Sterimol/B4: 3.8677
• Sterimol/L: 9.59591

Surface and Volume Properties

• Accessible surface: 296.44
• Positive charged surface: 107.766
• Negative charged surface: 188.674
• Volume: 114.75
• Hydrophobic surface: 125.125
• Hydrophilic surface: 171.315

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 1
• 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