PUBCHEM-ZINC05112910

MMsINC code: MMs03201328

• Type: Ionized
• Formula: C₅H₆FO₃-
• SMILES: FCC(=O)CCC(=O)[O-]
• InChI: InChI=1/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=8.29959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.098 g/mol
• logS: -0.26571
• SlogP: -0.9449
• Reactive groups: 1

Topological Properties

• Globularity: 0.07091
• Sterimol/B1: 2.37818
• Sterimol/B2: 2.38191
• Sterimol/B3: 3.10986
• Sterimol/B4: 3.83408
• Sterimol/L: 10.5816

Surface and Volume Properties

• Accessible surface: 289.798
• Positive charged surface: 149.237
• Negative charged surface: 140.561
• Volume: 111
• Hydrophobic surface: 102.75
• Hydrophilic surface: 187.048

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