PUBCHEM-ZINC03870274

MMsINC code: MMs03079415

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-107.18 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: 0.0591632
• Sterimol/B1: 2.7676
• Sterimol/B2: 3.38145
• Sterimol/B3: 3.99068
• Sterimol/B4: 4.48675
• Sterimol/L: 15.7343

Surface and Volume Properties

• Accessible surface: 487.168
• Positive charged surface: 253.589
• Negative charged surface: 233.579
• Volume: 213.75
• Hydrophobic surface: 73.3393
• Hydrophilic surface: 413.8287

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