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NCID-ZINC05722215

 MMsINC code: MMs02489149
Type: Neutral
Formula: C15H18O4
SMILES:   O1C(=O)C(CC1C\C(=C/CC1OC(=O)C(C1)=C)\C)=C
InChI:   InChI=1/C15H18O4/c1-9(6-13-8-11(3)15(17)19-13)4-5-12-7-10(2)14(16)18-12/h4,12-13H,2-3,5-8H2,1H3/b9-4+/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=55.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.0801  SlogP: 2.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957758  Sterimol/B1: 2.02673  Sterimol/B2: 2.9537  Sterimol/B3: 5.48497
  Sterimol/B4: 5.5731  Sterimol/L: 15.8623 
 
 Surface and Volume Properties
  Accessible surface: 506.414  Positive charged surface: 298.614  Negative charged surface: 207.801  Volume: 260.375
  Hydrophobic surface: 308.197  Hydrophilic surface: 198.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.