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ENAMINE-ZINC05601179

 MMsINC code: MMs01626126
Type: Neutral
Formula: C12H14O8
SMILES:   O(C(=O)/C(/C(=C/C(OC)=O)/C(OC)=O)=C/C(OC)=O)C
InChI:   InChI=1/C12H14O8/c1-17-9(13)5-7(11(15)19-3)8(12(16)20-4)6-10(14)18-2/h5-6H,1-4H3/b7-5-,8-6-

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Potential Energy
Epot(MMFF94)=55.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.236 g/mol  logS: -2.25404  SlogP: -0.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838665  Sterimol/B1: 2.36053  Sterimol/B2: 3.22177  Sterimol/B3: 4.31471
  Sterimol/B4: 7.4692  Sterimol/L: 14.0686 
 
 Surface and Volume Properties
  Accessible surface: 533.111  Positive charged surface: 410.183  Negative charged surface: 122.928  Volume: 251.75
  Hydrophobic surface: 408.425  Hydrophilic surface: 124.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.