PUBCHEM-ZINC03869339

MMsINC code: MMs03078477

• Type: Neutral
• Formula: C₈H₁₆N₃O₈P
• SMILES: P(OCC1OC(\N=C(\N)/CNC=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=5.86343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.203 g/mol
• logS: 0.61511
• SlogP: -4.4246
• Reactive groups: 0

Topological Properties

• Globularity: 0.110068
• Sterimol/B1: 4.06998
• Sterimol/B2: 4.38935
• Sterimol/B3: 4.61482
• Sterimol/B4: 5.19501
• Sterimol/L: 15.5376

Surface and Volume Properties

• Accessible surface: 526.361
• Positive charged surface: 353.398
• Negative charged surface: 172.963
• Volume: 243.375
• Hydrophobic surface: 129.091
• Hydrophilic surface: 397.27

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