PUBCHEM-ZINC02583797

MMsINC code: MMs02904467

• Type: Ionized
• Formula: C₅H₇FNO₂-
• SMILES: FC1CC(NC1)C(=O)[O-]
• InChI: InChI=1/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/p-1/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=37.5919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.114 g/mol
• logS: -0.28807
• SlogP: -1.1438
• Reactive groups: 0

Topological Properties

• Globularity: 0.25767
• Sterimol/B1: 2.38968
• Sterimol/B2: 2.62267
• Sterimol/B3: 3.0644
• Sterimol/B4: 4.39346
• Sterimol/L: 8.20125

Surface and Volume Properties

• Accessible surface: 277.678
• Positive charged surface: 162.147
• Negative charged surface: 115.531
• Volume: 109.75
• Hydrophobic surface: 130.929
• Hydrophilic surface: 146.749

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1