PUBCHEM-ZINC03870733

MMsINC code: MMs03079834

• Type: Ionized
• Formula: C₆H₁₀O₁₁P₂-4
• SMILES: P(OCC1OC(COP(=O)([O-])[O-])C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,4+,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=37.3458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.083 g/mol
• logS: 1.0669
• SlogP: -6.9742
• Reactive groups: 0

Topological Properties

• Globularity: 0.129711
• Sterimol/B1: 3.53437
• Sterimol/B2: 3.73002
• Sterimol/B3: 4.69632
• Sterimol/B4: 4.8425
• Sterimol/L: 13.815

Surface and Volume Properties

• Accessible surface: 461.632
• Positive charged surface: 166.383
• Negative charged surface: 295.248
• Volume: 213.375
• Hydrophobic surface: 105.17
• Hydrophilic surface: 356.462

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 6
• 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