PUBCHEM-ZINC06469747

MMsINC code: MMs03751262

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₈P₂
• SMILES: P(O)(O)(=O)C(\N=C\c1c(O)c(ncc1COP(O)(O)=O)C)C
• InChI: InChI=1/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/b12-4+/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-41.4999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.192 g/mol
• logS: 0.72392
• SlogP: -1.22648
• Reactive groups: 0

Topological Properties

• Globularity: 0.085939
• Sterimol/B1: 2.14041
• Sterimol/B2: 3.88856
• Sterimol/B3: 4.22536
• Sterimol/B4: 9.17515
• Sterimol/L: 15.1092

Surface and Volume Properties

• Accessible surface: 569.497
• Positive charged surface: 345.886
• Negative charged surface: 223.611
• Volume: 277.875
• Hydrophobic surface: 228.74
• Hydrophilic surface: 340.757

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• 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: 1