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PUBCHEM-ZINC03645619

 MMsINC code: MMs03032689
Type: Tautomer
Formula: C8H12O6
SMILES:   O(C)C1=C(O)C(O)C(O)(CC1=O)CO
InChI:   InChI=1/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: 0.38866  SlogP: -1.5405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134462  Sterimol/B1: 2.79316  Sterimol/B2: 3.23246  Sterimol/B3: 3.74285
  Sterimol/B4: 5.19786  Sterimol/L: 11.6176 
 
 Surface and Volume Properties
  Accessible surface: 368.041  Positive charged surface: 270.13  Negative charged surface: 97.9103  Volume: 171.25
  Hydrophobic surface: 176.258  Hydrophilic surface: 191.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03032688
PUBCHEM-ZINC03645619