PUBCHEM-ZINC01847533

MMsINC code: MMs02824583

• Type: Neutral
• Formula: C₅H₉FO₃
• SMILES: FCCOCCC(O)=O
• InChI: InChI=1/C5H9FO3/c6-2-4-9-3-1-5(7)8/h1-4H2,(H,7,8)

Potential Energy
Epot(MMFF94)=3.21385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.122 g/mol
• logS: 0.06537
• SlogP: 0.4472
• Reactive groups: 1

Topological Properties

• Globularity: 0.054691
• Sterimol/B1: 2.17177
• Sterimol/B2: 2.41707
• Sterimol/B3: 2.61933
• Sterimol/B4: 3.69936
• Sterimol/L: 11.7657

Surface and Volume Properties

• Accessible surface: 322.092
• Positive charged surface: 224.119
• Negative charged surface: 97.9738
• Volume: 121.5
• Hydrophobic surface: 183.012
• Hydrophilic surface: 139.08

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