PUBCHEM-ZINC02047325

MMsINC code: MMs02865339

• Type: Neutral
• Formula: C₃H₄F₃NO₂
• SMILES: FC(F)(F)C(N)C(O)=O
• InChI: InChI=1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=35.5793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.064 g/mol
• logS: -0.36073
• SlogP: 0.3805
• Reactive groups: 1

Topological Properties

• Globularity: 0.279605
• Sterimol/B1: 2.56471
• Sterimol/B2: 3.33739
• Sterimol/B3: 3.50615
• Sterimol/B4: 3.86342
• Sterimol/L: 8.06542

Surface and Volume Properties

• Accessible surface: 263.551
• Positive charged surface: 110.297
• Negative charged surface: 153.254
• Volume: 93.75
• Hydrophobic surface: 18.7585
• Hydrophilic surface: 244.7925

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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