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PUBCHEM-ZINC03869515

 MMsINC code: MMs03078614
Type: Tautomer
Formula: C6H8O5
SMILES:   OC1C(O)C(O)C=C(O)C1=O
InChI:   InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: 0.35699  SlogP: -1.9063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.301145  Sterimol/B1: 2.44996  Sterimol/B2: 3.0307  Sterimol/B3: 3.5678
  Sterimol/B4: 5.17145  Sterimol/L: 9.10501 
 
 Surface and Volume Properties
  Accessible surface: 309.716  Positive charged surface: 203.904  Negative charged surface: 105.813  Volume: 130.125
  Hydrophobic surface: 83.7935  Hydrophilic surface: 225.9225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03078613
PUBCHEM-ZINC03869515