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PUBCHEM-ZINC00384449

 MMsINC code: MMs02669007
Type: Neutral
Formula: C14H18O2
SMILES:   O1C2=C(CCCC2C)C(=O)C=2CCCCC1=2
InChI:   InChI=1/C14H18O2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h9H,2-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.03483  SlogP: 3.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642695  Sterimol/B1: 2.1032  Sterimol/B2: 2.54631  Sterimol/B3: 3.38835
  Sterimol/B4: 6.87676  Sterimol/L: 12.3473 
 
 Surface and Volume Properties
  Accessible surface: 427.589  Positive charged surface: 313.567  Negative charged surface: 114.022  Volume: 222.75
  Hydrophobic surface: 374.45  Hydrophilic surface: 53.139
 
 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.