PUBCHEM-ZINC03870275

MMsINC code: MMs03079417

• Type: Neutral
• Formula: C₅H₁₂O₁₁P₂
• SMILES: P(OCC(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O
• InChI: InChI=1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1

Potential Energy
Epot(MMFF94)=-107.906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.088 g/mol
• logS: 1.31311
• SlogP: -4.6445
• Reactive groups: 1

Topological Properties

• Globularity: 0.0692482
• Sterimol/B1: 2.86888
• Sterimol/B2: 3.63823
• Sterimol/B3: 3.88681
• Sterimol/B4: 4.42406
• Sterimol/L: 15.6644

Surface and Volume Properties

• Accessible surface: 490.68
• Positive charged surface: 251.685
• Negative charged surface: 238.996
• Volume: 212.125
• Hydrophobic surface: 77.351
• Hydrophilic surface: 413.329

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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