PUBCHEM-ZINC04545880

MMsINC code: MMs03131797

• Type: Ionized
• Formula: C₆H₁₂NO₈P-2
• SMILES: P(OCC(O)C(O)C(O)C(N)C=O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p-2/t3-,4+,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=2.43815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.135 g/mol
• logS: 1.56509
• SlogP: -5.6296
• Reactive groups: 1

Topological Properties

• Globularity: 0.0998145
• Sterimol/B1: 2.51528
• Sterimol/B2: 3.27607
• Sterimol/B3: 3.34744
• Sterimol/B4: 4.47856
• Sterimol/L: 13.1245

Surface and Volume Properties

• Accessible surface: 404.191
• Positive charged surface: 204.67
• Negative charged surface: 199.521
• Volume: 189.5
• Hydrophobic surface: 105.352
• Hydrophilic surface: 298.839

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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