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NCID-ZINC01646917

 MMsINC code: MMs02287546
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+/m1/s1

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Potential Energy
Epot(MMFF94)=69.3978 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: 0.160429  Sterimol/B1: 3.80193  Sterimol/B2: 4.05793  Sterimol/B3: 4.45148
  Sterimol/B4: 6.36023  Sterimol/L: 13.8631 
 
 Surface and Volume Properties
  Accessible surface: 552.165  Positive charged surface: 346.195  Negative charged surface: 205.97  Volume: 283.5
  Hydrophobic surface: 320.896  Hydrophilic surface: 231.269
 
 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.