PUBCHEM-ZINC01847533

MMsINC code: MMs02824584

• Type: Ionized
• Formula: C₅H₈FO₃-
• SMILES: FCCOCCC(=O)[O-]
• InChI: InChI=1/C5H9FO3/c6-2-4-9-3-1-5(7)8/h1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=6.66668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.114 g/mol
• logS: -0.19508
• SlogP: -0.8875
• Reactive groups: 1

Topological Properties

• Globularity: 0.0688016
• Sterimol/B1: 2.17809
• Sterimol/B2: 2.39176
• Sterimol/B3: 2.68292
• Sterimol/B4: 3.76445
• Sterimol/L: 11.2923

Surface and Volume Properties

• Accessible surface: 314.52
• Positive charged surface: 198.204
• Negative charged surface: 116.316
• Volume: 117.875
• Hydrophobic surface: 175.134
• Hydrophilic surface: 139.386

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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