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NCID-ZINC04786443

 MMsINC code: MMs02406086
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-/m0/s1

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Potential Energy
Epot(MMFF94)=81.8886 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: 0.210441  Sterimol/B1: 2.9087  Sterimol/B2: 3.73942  Sterimol/B3: 4.41934
  Sterimol/B4: 4.72852  Sterimol/L: 10.7742 
 
 Surface and Volume Properties
  Accessible surface: 390.44  Positive charged surface: 279.143  Negative charged surface: 111.297  Volume: 211.125
  Hydrophobic surface: 270.177  Hydrophilic surface: 120.263
 
 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.