PUBCHEM-ZINC06234795

MMsINC code: MMs03628323

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-58.0464 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: 0.103988
• Sterimol/B1: 2.4558
• Sterimol/B2: 4.21378
• Sterimol/B3: 4.70734
• Sterimol/B4: 5.64068
• Sterimol/L: 14.5552

Surface and Volume Properties

• Accessible surface: 490.159
• Positive charged surface: 287.404
• Negative charged surface: 202.755
• Volume: 231.875
• Hydrophobic surface: 139.915
• Hydrophilic surface: 350.244

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