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KEYORGANICS-ZINC03883225

 MMsINC code: MMs02113923
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3151 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: 0.0595922  Sterimol/B1: 2.83521  Sterimol/B2: 2.91791  Sterimol/B3: 3.37056
  Sterimol/B4: 4.53601  Sterimol/L: 10.5198 
 
 Surface and Volume Properties
  Accessible surface: 338.747  Positive charged surface: 208.811  Negative charged surface: 129.937  Volume: 146.625
  Hydrophobic surface: 214.89  Hydrophilic surface: 123.857
 
 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.