ALFAAESAR-ZINC02526262

MMsINC code: MMs00023426

• Type: Ionized
• Formula: C₃H₂F₃O₂-
• SMILES: FC(F)(F)CC(=O)[O-]
• InChI: InChI=1/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-15.1197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.041 g/mol
• logS: -0.81174
• SlogP: 0.1086
• Reactive groups: 1

Topological Properties

• Globularity: 0.405801
• Sterimol/B1: 2.12849
• Sterimol/B2: 2.94708
• Sterimol/B3: 2.95539
• Sterimol/B4: 3.26663
• Sterimol/L: 7.27917

Surface and Volume Properties

• Accessible surface: 233.961
• Positive charged surface: 59.5528
• Negative charged surface: 174.409
• Volume: 78.125
• Hydrophobic surface: 38.0552
• Hydrophilic surface: 195.9058

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