PUBCHEM-ZINC03870734

MMsINC code: MMs03079835

• Type: Neutral
• Formula: C₆H₁₄O₁₁P₂
• 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)/t3-,4-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-84.5716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.115 g/mol
• logS: 1.35298
• SlogP: -4.4462
• Reactive groups: 0

Topological Properties

• Globularity: 0.106934
• Sterimol/B1: 2.96746
• Sterimol/B2: 3.50333
• Sterimol/B3: 4.71297
• Sterimol/B4: 5.51523
• Sterimol/L: 13.4914

Surface and Volume Properties

• Accessible surface: 511.33
• Positive charged surface: 302.921
• Negative charged surface: 208.409
• Volume: 227.25
• Hydrophobic surface: 110.806
• Hydrophilic surface: 400.524

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0