PUBCHEM-ZINC02000448

MMsINC code: MMs02842753

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=17.0271 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: 0.16714
• Sterimol/B1: 2.87194
• Sterimol/B2: 2.94855
• Sterimol/B3: 2.95334
• Sterimol/B4: 3.53025
• Sterimol/L: 8.81842

Surface and Volume Properties

• Accessible surface: 262.28
• Positive charged surface: 129.532
• Negative charged surface: 132.748
• Volume: 96
• Hydrophobic surface: 96.4466
• Hydrophilic surface: 165.8334

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