PUBCHEM-ZINC02000449

MMsINC code: MMs02842755

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

Potential Energy
Epot(MMFF94)=17.0272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.087 g/mol
• logS: -0.29519
• SlogP: -1.1249
• Reactive groups: 0

Topological Properties

• Globularity: 0.166962
• Sterimol/B1: 2.87073
• Sterimol/B2: 2.94823
• Sterimol/B3: 2.95394
• Sterimol/B4: 3.53051
• Sterimol/L: 8.81799

Surface and Volume Properties

• Accessible surface: 262.562
• Positive charged surface: 129.749
• Negative charged surface: 132.812
• Volume: 96
• Hydrophobic surface: 97.0201
• Hydrophilic surface: 165.5419

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