PUBCHEM-ZINC03870204

MMsINC code: MMs03079350

• Type: Neutral
• Formula: C₅H₁₂O₁₁P₂
• SMILES: P(OC1OC(COP(O)(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=-95.0918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.088 g/mol
• logS: 1.47225
• SlogP: -4.4887
• Reactive groups: 0

Topological Properties

• Globularity: 0.112364
• Sterimol/B1: 3.27572
• Sterimol/B2: 3.49295
• Sterimol/B3: 3.54757
• Sterimol/B4: 5.42744
• Sterimol/L: 13.2028

Surface and Volume Properties

• Accessible surface: 480.266
• Positive charged surface: 271.745
• Negative charged surface: 208.521
• Volume: 209.875
• Hydrophobic surface: 90.5578
• Hydrophilic surface: 389.7082

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