PUBCHEM-ZINC02000443

MMsINC code: MMs02842743

• Type: Ionized
• Formula: C₄H₆FO₃-
• SMILES: FC(C(O)C(=O)[O-])C
• InChI: InChI=1/C4H7FO3/c1-2(5)3(6)4(7)8/h2-3,6H,1H3,(H,7,8)/p-1/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=18.1629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.087 g/mol
• logS: -0.29519
• SlogP: -1.1249
• Reactive groups: 1

Topological Properties

• Globularity: 0.394879
• Sterimol/B1: 2.3745
• Sterimol/B2: 2.84035
• Sterimol/B3: 3.36771
• Sterimol/B4: 3.59096
• Sterimol/L: 8.06049

Surface and Volume Properties

• Accessible surface: 259.966
• Positive charged surface: 126.187
• Negative charged surface: 133.779
• Volume: 97.25
• Hydrophobic surface: 91.1228
• Hydrophilic surface: 168.8432

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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