NCID-ZINC01615579

MMsINC code: MMs02265199

• Type: Neutral
• Formula: C₅H₆F₃NO₃
• SMILES: FC(F)(F)C(=O)N(CC(O)=O)C
• InChI: InChI=1/C5H6F3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=56.5155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.101 g/mol
• logS: -0.73595
• SlogP: 0.5116
• Reactive groups: 0

Topological Properties

• Globularity: 0.16936
• Sterimol/B1: 2.0622
• Sterimol/B2: 3.0943
• Sterimol/B3: 3.14694
• Sterimol/B4: 5.21
• Sterimol/L: 9.85058

Surface and Volume Properties

• Accessible surface: 318.034
• Positive charged surface: 156.105
• Negative charged surface: 161.929
• Volume: 131.5
• Hydrophobic surface: 88.7259
• Hydrophilic surface: 229.3081

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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