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PUBCHEM-ZINC05132065

 MMsINC code: MMs03207026
Type: Neutral
Formula: C12H20O2
SMILES:   OC1CC\C=C/CC\C=C\CCC1O
InChI:   InChI=1/C12H20O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h3-6,11-14H,1-2,7-10H2/b5-3-,6-4-/t11-,12+

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Potential Energy
Epot(MMFF94)=108.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -0.90406  SlogP: 2.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231651  Sterimol/B1: 2.42353  Sterimol/B2: 3.65197  Sterimol/B3: 4.00095
  Sterimol/B4: 5.83791  Sterimol/L: 10.4705 
 
 Surface and Volume Properties
  Accessible surface: 392.794  Positive charged surface: 287.357  Negative charged surface: 105.437  Volume: 211.375
  Hydrophobic surface: 264.818  Hydrophilic surface: 127.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.