PUBCHEM-ZINC05411391

MMsINC code: MMs03260445

• Type: Ionized
• Formula: C₆H₁₂NO₈P-2
• SMILES: P(OCC1NC(O)C(O)C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c8-3-2(1-15-16(12,13)14)7-6(11)5(10)4(3)9/h2-11H,1H2,(H2,12,13,14)/p-2/t2-,3+,4+,5+,6+/m1/s1

Potential Energy
Epot(MMFF94)=-1.03159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.135 g/mol
• logS: 1.69503
• SlogP: -5.8656
• Reactive groups: 0

Topological Properties

• Globularity: 0.191791
• Sterimol/B1: 2.48935
• Sterimol/B2: 2.50155
• Sterimol/B3: 4.073
• Sterimol/B4: 5.89966
• Sterimol/L: 11.5864

Surface and Volume Properties

• Accessible surface: 376.068
• Positive charged surface: 196.71
• Negative charged surface: 179.359
• Volume: 183
• Hydrophobic surface: 114.828
• Hydrophilic surface: 261.24

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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