PUBCHEM-ZINC05112637

MMsINC code: MMs03201062

• Type: Neutral
• Formula: C₄H₂F₂O₅
• SMILES: FC(F)(C(=O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H2F2O5/c5-4(6,3(10)11)1(7)2(8)9/h(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=39.1586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.051 g/mol
• logS: -0.61691
• SlogP: -0.2201
• Reactive groups: 0

Topological Properties

• Globularity: 0.104336
• Sterimol/B1: 2.44031
• Sterimol/B2: 2.66278
• Sterimol/B3: 3.41653
• Sterimol/B4: 4.04235
• Sterimol/L: 9.27466

Surface and Volume Properties

• Accessible surface: 279.154
• Positive charged surface: 102.743
• Negative charged surface: 176.411
• Volume: 104.875
• Hydrophobic surface: 0
• Hydrophilic surface: 279.154

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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