PUBCHEM-ZINC05411409

MMsINC code: MMs03260454

• 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)=-8.77413 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: 0.169564
• Sterimol/B1: 2.91915
• Sterimol/B2: 3.17972
• Sterimol/B3: 3.44657
• Sterimol/B4: 5.28729
• Sterimol/L: 11.6138

Surface and Volume Properties

• Accessible surface: 370.89
• Positive charged surface: 191.713
• Negative charged surface: 179.177
• Volume: 185.5
• Hydrophobic surface: 116.29
• Hydrophilic surface: 254.6

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