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NCID-ZINC05956302

 MMsINC code: MMs02513446
Type: Neutral
Formula: C14H20O6
SMILES:   O1C(C)C(O)\C=C\C(OC(CCC(O)\C=C\C1=O)C)=O
InChI:   InChI=1/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-12,15-16H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=95.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -2.22024  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183944  Sterimol/B1: 2.20928  Sterimol/B2: 3.99829  Sterimol/B3: 4.93535
  Sterimol/B4: 5.80636  Sterimol/L: 12.221 
 
 Surface and Volume Properties
  Accessible surface: 453.588  Positive charged surface: 297.617  Negative charged surface: 155.971  Volume: 264.375
  Hydrophobic surface: 228.795  Hydrophilic surface: 224.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.