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PUBCHEM-ZINC04543673

 MMsINC code: MMs03131602
Type: Neutral
Formula: C5H11O7P
SMILES:   P(OCC(O)C(O)CC=O)(O)(O)=O
InChI:   InChI=1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-45.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.11 g/mol  logS: 1.31503  SlogP: -2.6637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851766  Sterimol/B1: 2.74329  Sterimol/B2: 2.7826  Sterimol/B3: 3.39698
  Sterimol/B4: 3.76846  Sterimol/L: 13.5048 
 
 Surface and Volume Properties
  Accessible surface: 386.957  Positive charged surface: 225.638  Negative charged surface: 161.319  Volume: 165.125
  Hydrophobic surface: 106.177  Hydrophilic surface: 280.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03131603
PUBCHEM-ZINC04543673