PUBCHEM-ZINC06234794

MMsINC code: MMs03628321

• Type: Neutral
• Formula: C₉H₁₃N₂O₈P
• SMILES: P(OCC1OC(CC1O)C1=CNC(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C9H13N2O8P/c12-5-1-6(4-2-10-9(14)11-8(4)13)19-7(5)3-18-20(15,16)17/h2,5-7,12H,1,3H2,(H2,15,16,17)(H2,10,11,13,14)/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=-54.5902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.183 g/mol
• logS: -0.29839
• SlogP: -2.7328
• Reactive groups: 0

Topological Properties

• Globularity: 0.121033
• Sterimol/B1: 2.50777
• Sterimol/B2: 4.09121
• Sterimol/B3: 4.79769
• Sterimol/B4: 4.92797
• Sterimol/L: 14.541

Surface and Volume Properties

• Accessible surface: 485.831
• Positive charged surface: 293.758
• Negative charged surface: 192.073
• Volume: 232.125
• Hydrophobic surface: 146.856
• Hydrophilic surface: 338.975

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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