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ACROSORGANICS-ZINC03860972

 MMsINC code: MMs00015680
Type: Neutral
Formula: C6H6O6
SMILES:   OC(=O)C\C(=C/C(O)=O)\C(O)=O
InChI:   InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-

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Potential Energy
Epot(MMFF94)=-0.0266947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: 0.02461  SlogP: -0.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143899  Sterimol/B1: 2.30469  Sterimol/B2: 3.11612  Sterimol/B3: 4.04322
  Sterimol/B4: 4.6515  Sterimol/L: 10.8231 
 
 Surface and Volume Properties
  Accessible surface: 334.854  Positive charged surface: 191.086  Negative charged surface: 143.768  Volume: 136.75
  Hydrophobic surface: 72.5922  Hydrophilic surface: 262.2618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00015681
ACROSORGANICS-ZINC03860972