PUBCHEM-ZINC05113166

MMsINC code: MMs03201515

• Type: Neutral
• Formula: C₅H₉FO₂
• SMILES: FCCCCC(O)=O
• InChI: InChI=1/C5H9FO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-3.09246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.123 g/mol
• logS: -0.19553
• SlogP: 1.2108
• Reactive groups: 1

Topological Properties

• Globularity: 0.0732872
• Sterimol/B1: 2.37493
• Sterimol/B2: 2.37586
• Sterimol/B3: 2.89777
• Sterimol/B4: 3.01782
• Sterimol/L: 10.9135

Surface and Volume Properties

• Accessible surface: 296.15
• Positive charged surface: 194.413
• Negative charged surface: 101.736
• Volume: 111.125
• Hydrophobic surface: 158.794
• Hydrophilic surface: 137.356

Pharmacophoric Properties

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