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SIAL-ZINC04578964

 MMsINC code: MMs03924258
Type: Neutral
Formula: C12H20O2
SMILES:   OC1CCC\C=C\CC\C=C/CC1O
InChI:   InChI=1/C12H20O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h1,3,6,8,11-14H,2,4-5,7,9-10H2/b3-1+,8-6-/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=70.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -1.21751  SlogP: 2.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202057  Sterimol/B1: 2.94205  Sterimol/B2: 3.39032  Sterimol/B3: 3.44469
  Sterimol/B4: 5.55385  Sterimol/L: 10.826 
 
 Surface and Volume Properties
  Accessible surface: 386.919  Positive charged surface: 291.103  Negative charged surface: 95.8155  Volume: 212.625
  Hydrophobic surface: 280.263  Hydrophilic surface: 106.656
 
 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.