PUBCHEM-ZINC06933271

MMsINC code: MMs03906558

• Type: Neutral
• Formula: C₁₃H₁₉N₂O₈P
• SMILES: P(OCc1cnc(C)c(O)c1\C=N\C(CC(O)C)C(O)=O)(O)(O)=O
• InChI: InChI=1/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m1/s1

Potential Energy
Epot(MMFF94)=5.60441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.275 g/mol
• logS: -0.05994
• SlogP: -0.45588
• Reactive groups: 0

Topological Properties

• Globularity: 0.197082
• Sterimol/B1: 2.00897
• Sterimol/B2: 4.36674
• Sterimol/B3: 5.48302
• Sterimol/B4: 9.71824
• Sterimol/L: 14.4353

Surface and Volume Properties

• Accessible surface: 598.211
• Positive charged surface: 386.403
• Negative charged surface: 211.808
• Volume: 304
• Hydrophobic surface: 272.855
• Hydrophilic surface: 325.356

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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