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PUBCHEM-ZINC04544032

 MMsINC code: MMs03131650
Type: Neutral
Formula: C6H13O8P
SMILES:   P(OCC(O)C(O)C(O)CC=O)(O)(O)=O
InChI:   InChI=1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-28.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.136 g/mol  logS: 1.51757  SlogP: -3.3028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732016  Sterimol/B1: 2.41649  Sterimol/B2: 3.30106  Sterimol/B3: 3.3805
  Sterimol/B4: 3.69223  Sterimol/L: 14.6568 
 
 Surface and Volume Properties
  Accessible surface: 427.35  Positive charged surface: 251.631  Negative charged surface: 175.72  Volume: 189.375
  Hydrophobic surface: 109.217  Hydrophilic surface: 318.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03131651
PUBCHEM-ZINC04544032