PUBCHEM-ZINC05850864

MMsINC code: MMs03416662

• Type: Neutral
• Formula: C₉H₁₅N₂O₈P
• SMILES: P(OCC1OC(N2C=CC(O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-66.4307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.199 g/mol
• logS: 0.64558
• SlogP: -2.6413
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874536
• Sterimol/B1: 2.44025
• Sterimol/B2: 3.56279
• Sterimol/B3: 3.99907
• Sterimol/B4: 6.81372
• Sterimol/L: 13.9849

Surface and Volume Properties

• Accessible surface: 506.404
• Positive charged surface: 314.377
• Negative charged surface: 192.027
• Volume: 240.125
• Hydrophobic surface: 173.695
• Hydrophilic surface: 332.709

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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