NCID-ZINC01561753

MMsINC code: MMs02223863

• Type: Neutral
• Formula: C₅H₉FO₂
• SMILES: FC(CCC)C(O)=O
• InChI: InChI=1/C5H9FO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=9.03769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.123 g/mol
• logS: -0.95427
• SlogP: 1.6291
• Reactive groups: 0

Topological Properties

• Globularity: 0.104439
• Sterimol/B1: 2.34352
• Sterimol/B2: 2.57272
• Sterimol/B3: 2.91179
• Sterimol/B4: 3.25516
• Sterimol/L: 10.4792

Surface and Volume Properties

• Accessible surface: 293.08
• Positive charged surface: 180.147
• Negative charged surface: 112.933
• Volume: 113
• Hydrophobic surface: 140.231
• Hydrophilic surface: 152.849

Pharmacophoric Properties

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