PUBCHEM-ZINC01996130

MMsINC code: MMs02839239

• Type: Ionized
• Formula: C₄H₆FO₃-
• SMILES: FCCC(O)C(=O)[O-]
• InChI: InChI=1/C4H7FO3/c5-2-1-3(6)4(7)8/h3,6H,1-2H2,(H,7,8)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=16.6021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.087 g/mol
• logS: -0.16975
• SlogP: -1.5432
• Reactive groups: 1

Topological Properties

• Globularity: 0.158491
• Sterimol/B1: 2.57461
• Sterimol/B2: 3.04577
• Sterimol/B3: 3.24032
• Sterimol/B4: 3.83154
• Sterimol/L: 8.97928

Surface and Volume Properties

• Accessible surface: 265.317
• Positive charged surface: 142.481
• Negative charged surface: 122.836
• Volume: 97.75
• Hydrophobic surface: 108.643
• Hydrophilic surface: 156.674

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1