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PUBCHEM-ZINC00247252

 MMsINC code: MMs02645271
Type: Neutral
Formula: C15H18O2
SMILES:   o1cccc1\C=C\1/CCC(C/1=O)C1CCCC1
InChI:   InChI=1/C15H18O2/c16-15-12(10-13-6-3-9-17-13)7-8-14(15)11-4-1-2-5-11/h3,6,9-11,14H,1-2,4-5,7-8H2/b12-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -4.23183  SlogP: 3.8323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0362907  Sterimol/B1: 2.53997  Sterimol/B2: 3.37621  Sterimol/B3: 3.7478
  Sterimol/B4: 3.92802  Sterimol/L: 15.1173 
 
 Surface and Volume Properties
  Accessible surface: 461.337  Positive charged surface: 306.095  Negative charged surface: 155.243  Volume: 237.875
  Hydrophobic surface: 432.748  Hydrophilic surface: 28.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.