PUBCHEM-ZINC04212247

MMsINC code: MMs03101487

• Type: Ionized
• Formula: C₅H₈O₁₀P₂-2
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)C(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/p-2/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-131.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.057 g/mol
• logS: 1.71679
• SlogP: -5.9664
• Reactive groups: 0

Topological Properties

• Globularity: 0.292813
• Sterimol/B1: 3.29752
• Sterimol/B2: 3.5854
• Sterimol/B3: 4.72636
• Sterimol/B4: 4.90237
• Sterimol/L: 10.8296

Surface and Volume Properties

• Accessible surface: 383.043
• Positive charged surface: 122.786
• Negative charged surface: 260.256
• Volume: 185.25
• Hydrophobic surface: 32.9486
• Hydrophilic surface: 350.0944

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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