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NCID-ZINC02044749

 MMsINC code: MMs02379577
Type: Neutral
Formula: C12H16O3
SMILES:   OC1(CC(=O)C)C(=O)C(C)=C(C=C1C)C
InChI:   InChI=1/C12H16O3/c1-7-5-8(2)12(15,6-9(3)13)11(14)10(7)4/h5,15H,6H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -1.46476  SlogP: 1.562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.327627  Sterimol/B1: 2.25244  Sterimol/B2: 4.10046  Sterimol/B3: 4.31065
  Sterimol/B4: 6.89156  Sterimol/L: 10.5961 
 
 Surface and Volume Properties
  Accessible surface: 411.59  Positive charged surface: 257.185  Negative charged surface: 154.406  Volume: 209.125
  Hydrophobic surface: 333.912  Hydrophilic surface: 77.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.