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KEYORGANICS-ZINC03883224

 MMsINC code: MMs02113922
Type: Neutral
Formula: C8H8O4
SMILES:   O1C(=CC=2OCC(O)C=2C1=O)C
InChI:   InChI=1/C8H8O4/c1-4-2-6-7(8(10)12-4)5(9)3-11-6/h2,5,9H,3H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=46.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.59461  SlogP: 0.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595672  Sterimol/B1: 2.83633  Sterimol/B2: 2.91514  Sterimol/B3: 3.37037
  Sterimol/B4: 4.53604  Sterimol/L: 10.5145 
 
 Surface and Volume Properties
  Accessible surface: 339.244  Positive charged surface: 210.144  Negative charged surface: 129.1  Volume: 145.875
  Hydrophobic surface: 215.047  Hydrophilic surface: 124.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.