PUBCHEM-ZINC06933270

MMsINC code: MMs03906556

• 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)=-1.72301 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: 0.193247
• Sterimol/B1: 2.07874
• Sterimol/B2: 4.38768
• Sterimol/B3: 5.57733
• Sterimol/B4: 9.86689
• Sterimol/L: 14.4834

Surface and Volume Properties

• Accessible surface: 604.909
• Positive charged surface: 389.91
• Negative charged surface: 214.999
• Volume: 305.875
• Hydrophobic surface: 262.195
• Hydrophilic surface: 342.714

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