BACHEM-ZINC04899902

MMsINC code: MMs00485473

• Type: Neutral
• Formula: C₅H₈FNO₂
• 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)/t3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=28.1624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.122 g/mol
• logS: -0.02762
• SlogP: 0.1909
• Reactive groups: 0

Topological Properties

• Globularity: 0.173394
• Sterimol/B1: 2.38631
• Sterimol/B2: 2.68357
• Sterimol/B3: 3.27001
• Sterimol/B4: 4.37185
• Sterimol/L: 9.06963

Surface and Volume Properties

• Accessible surface: 287.422
• Positive charged surface: 186.818
• Negative charged surface: 100.605
• Volume: 112.5
• Hydrophobic surface: 126.808
• Hydrophilic surface: 160.614

Pharmacophoric Properties

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