PUBCHEM-ZINC02047752

MMsINC code: MMs02865551

• Type: Neutral
• Formula: C₁₂H₂₂N₂O₈P₂
• SMILES: P(O)(O)(=O)C(NCc1c([O-])c([nH+]cc1COP(O)(O)=O)C)(CC)C
• InChI: InChI=1/C12H22N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5,14-15H,4,6-7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=-38.3235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.262 g/mol
• logS: 0.14403
• SlogP: -0.65188
• Reactive groups: 0

Topological Properties

• Globularity: 0.12937
• Sterimol/B1: 2.1395
• Sterimol/B2: 5.49105
• Sterimol/B3: 5.99526
• Sterimol/B4: 6.98295
• Sterimol/L: 12.9641

Surface and Volume Properties

• Accessible surface: 590.992
• Positive charged surface: 344.237
• Negative charged surface: 246.755
• Volume: 314.75
• Hydrophobic surface: 211.265
• Hydrophilic surface: 379.727

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