PUBCHEM-ZINC02047885

MMsINC code: MMs02865607

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₈P₂
• SMILES: P(O)(O)(=O)C(NCc1c([O-])c([nH+]cc1COP(O)(O)=O)C)C
• InChI: InChI=1/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-57.2655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.208 g/mol
• logS: 0.84824
• SlogP: -1.43208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993674
• Sterimol/B1: 2.24626
• Sterimol/B2: 3.27386
• Sterimol/B3: 3.42257
• Sterimol/B4: 10.7695
• Sterimol/L: 12.48

Surface and Volume Properties

• Accessible surface: 550.763
• Positive charged surface: 331.241
• Negative charged surface: 219.521
• Volume: 280.75
• Hydrophobic surface: 190.715
• Hydrophilic surface: 360.048

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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