PUBCHEM-ZINC05113166

MMsINC code: MMs03201516

• Type: Ionized
• Formula: C₅H₈FO₂-
• SMILES: FCCCCC(=O)[O-]
• InChI: InChI=1/C5H9FO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=2.87655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.115 g/mol
• logS: -0.45598
• SlogP: -0.1239
• Reactive groups: 1

Topological Properties

• Globularity: 0.0922597
• Sterimol/B1: 2.37503
• Sterimol/B2: 2.37644
• Sterimol/B3: 3.03065
• Sterimol/B4: 3.05274
• Sterimol/L: 10.5177

Surface and Volume Properties

• Accessible surface: 286.763
• Positive charged surface: 169.747
• Negative charged surface: 117.016
• Volume: 109.375
• Hydrophobic surface: 153.897
• Hydrophilic surface: 132.866

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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