PUBCHEM-ZINC02000445

MMsINC code: MMs02842747

• 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)=19.7896 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: 0.183922
• Sterimol/B1: 2.93987
• Sterimol/B2: 3.17992
• Sterimol/B3: 3.21818
• Sterimol/B4: 3.68203
• Sterimol/L: 8.76039

Surface and Volume Properties

• Accessible surface: 262.663
• Positive charged surface: 131.075
• Negative charged surface: 131.588
• Volume: 97.625
• Hydrophobic surface: 93.9994
• Hydrophilic surface: 168.6636

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