PUBCHEM-ZINC03870177

MMsINC code: MMs03079329

• Type: Neutral
• Formula: C₉H₁₃N₂O₉P
• SMILES: P(OCC1OC(C2=CNC(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=-20.0146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.182 g/mol
• logS: 0.10592
• SlogP: -3.762
• Reactive groups: 0

Topological Properties

• Globularity: 0.142317
• Sterimol/B1: 2.51643
• Sterimol/B2: 3.56994
• Sterimol/B3: 4.8295
• Sterimol/B4: 5.19045
• Sterimol/L: 14.273

Surface and Volume Properties

• Accessible surface: 489.714
• Positive charged surface: 303.193
• Negative charged surface: 186.521
• Volume: 237.75
• Hydrophobic surface: 132.303
• Hydrophilic surface: 357.411

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0