NCID-ZINC03869333

MMsINC code: MMs02381154

• Type: Neutral
• Formula: C₇H₁₅N₂O₈P
• SMILES: P(OCC1OC(NC(=O)CN)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-7.02049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.177 g/mol
• logS: 1.19336
• SlogP: -4.4529
• Reactive groups: 0

Topological Properties

• Globularity: 0.0699934
• Sterimol/B1: 3.33909
• Sterimol/B2: 3.56219
• Sterimol/B3: 5.06523
• Sterimol/B4: 5.33014
• Sterimol/L: 14.5149

Surface and Volume Properties

• Accessible surface: 495.042
• Positive charged surface: 324.113
• Negative charged surface: 170.929
• Volume: 220.875
• Hydrophobic surface: 131.91
• Hydrophilic surface: 363.132

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