ALFAAESAR-ZINC01845748

MMsINC code: MMs00022214

• Type: Neutral
• Formula: C₃H₂F₄O₂
• SMILES: FC(F)(C(O)=O)C(F)F
• InChI: InChI=1/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)

Potential Energy
Epot(MMFF94)=25.6195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.039 g/mol
• logS: -0.81783
• SlogP: 1.8112
• Reactive groups: 1

Topological Properties

• Globularity: 0.179868
• Sterimol/B1: 2.67564
• Sterimol/B2: 2.75547
• Sterimol/B3: 2.81289
• Sterimol/B4: 3.30782
• Sterimol/L: 8.40356

Surface and Volume Properties

• Accessible surface: 251.997
• Positive charged surface: 71.6749
• Negative charged surface: 180.322
• Volume: 86
• Hydrophobic surface: 16.9797
• Hydrophilic surface: 235.0173

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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