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PUBCHEM-ZINC05502612

 MMsINC code: MMs03289622
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-/m1/s1

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Potential Energy
Epot(MMFF94)=61.372 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: 0.0454828  Sterimol/B1: 2.11746  Sterimol/B2: 2.8196  Sterimol/B3: 3.10448
  Sterimol/B4: 7.65432  Sterimol/L: 15.6716 
 
 Surface and Volume Properties
  Accessible surface: 510.165  Positive charged surface: 296.401  Negative charged surface: 213.764  Volume: 259.5
  Hydrophobic surface: 303.878  Hydrophilic surface: 206.287
 
 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.