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NCID-ZINC01646916

 MMsINC code: MMs02287545
Type: Neutral
Formula: C15H20O6
SMILES:   O1C(C(OCC=C)=C(OCC=C)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C15H20O6/c1-5-7-17-12-11(10-9-19-15(3,4)21-10)20-14(16)13(12)18-8-6-2/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -2.96315  SlogP: 1.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143432  Sterimol/B1: 1.969  Sterimol/B2: 5.51893  Sterimol/B3: 5.71148
  Sterimol/B4: 6.27861  Sterimol/L: 14.6748 
 
 Surface and Volume Properties
  Accessible surface: 544.404  Positive charged surface: 342.421  Negative charged surface: 201.983  Volume: 285.25
  Hydrophobic surface: 312.37  Hydrophilic surface: 232.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.