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PUBCHEM-ZINC05976144

 MMsINC code: MMs03471610
Type: Neutral
Formula: C12H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCCOC(=O)C(C)=C
InChI:   InChI=1/C12H20O8/c1-6(2)11(17)18-3-4-19-12-10(16)9(15)8(14)7(5-13)20-12/h7-10,12-16H,1,3-5H2,2H3/t7-,8+,9+,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.284 g/mol  logS: -0.01658  SlogP: -2.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504507  Sterimol/B1: 2.46065  Sterimol/B2: 3.87713  Sterimol/B3: 4.12897
  Sterimol/B4: 6.23071  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 539.281  Positive charged surface: 387.219  Negative charged surface: 152.061  Volume: 260.875
  Hydrophobic surface: 296.862  Hydrophilic surface: 242.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.