PUBCHEM-ZINC05112727

MMsINC code: MMs03201148

• Type: Ionized
• Formula: C₄H₄F₃O₅P-2
• SMILES: P(OCC(=O)CC(F)(F)F)(=O)([O-])[O-]
• InChI: InChI=1/C4H6F3O5P/c5-4(6,7)1-3(8)2-12-13(9,10)11/h1-2H2,(H2,9,10,11)/p-2

Potential Energy
Epot(MMFF94)=-12.3807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.039 g/mol
• logS: -0.61488
• SlogP: -1.2971
• Reactive groups: 1

Topological Properties

• Globularity: 0.0771974
• Sterimol/B1: 2.11981
• Sterimol/B2: 3.07991
• Sterimol/B3: 3.09762
• Sterimol/B4: 3.93902
• Sterimol/L: 11.6654

Surface and Volume Properties

• Accessible surface: 341.913
• Positive charged surface: 86.2303
• Negative charged surface: 255.683
• Volume: 135.5
• Hydrophobic surface: 65.6659
• Hydrophilic surface: 276.2471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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