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PUBCHEM-ZINC03870277

 MMsINC code: MMs03079421
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

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Potential Energy
Epot(MMFF94)=-107.818 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: 0.0531434  Sterimol/B1: 2.98151  Sterimol/B2: 3.18735  Sterimol/B3: 4.07138
  Sterimol/B4: 4.19895  Sterimol/L: 15.7698 
 
 Surface and Volume Properties
  Accessible surface: 489.952  Positive charged surface: 253.385  Negative charged surface: 236.567  Volume: 215
  Hydrophobic surface: 72.142  Hydrophilic surface: 417.81
 
 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
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Ions/Tautomers related molecules


MMs03079422
PUBCHEM-ZINC03870277