PUBCHEM-ZINC04102413

MMsINC code: MMs03091887

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OCC1OC(O)(CO)C(N)C1O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=-0.748951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.39324
• SlogP: -4.2066
• Reactive groups: 0

Topological Properties

• Globularity: 0.102502
• Sterimol/B1: 3.33382
• Sterimol/B2: 3.42723
• Sterimol/B3: 3.82657
• Sterimol/B4: 5.5067
• Sterimol/L: 12.2231

Surface and Volume Properties

• Accessible surface: 444.094
• Positive charged surface: 294.665
• Negative charged surface: 149.429
• Volume: 195
• Hydrophobic surface: 102.406
• Hydrophilic surface: 341.688

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