PUBCHEM-ZINC05112819

MMsINC code: MMs03201237

• Type: Ionized
• Formula: C₂H₂F₃O₄P-2
• SMILES: P(OCC(F)(F)F)(=O)([O-])[O-]
• InChI: InChI=1/C2H4F3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=0.293182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.002 g/mol
• logS: -0.40161
• SlogP: -1.2563
• Reactive groups: 0

Topological Properties

• Globularity: 0.168958
• Sterimol/B1: 2.23419
• Sterimol/B2: 3.03076
• Sterimol/B3: 3.14198
• Sterimol/B4: 3.57846
• Sterimol/L: 8.99151

Surface and Volume Properties

• Accessible surface: 282.188
• Positive charged surface: 49.598
• Negative charged surface: 232.59
• Volume: 99.25
• Hydrophobic surface: 32.9641
• Hydrophilic surface: 249.2239

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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