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PUBCHEM-ZINC06037509

 MMsINC code: MMs03507553
Type: Neutral
Formula: C12H20O2
SMILES:   O1C(CCCCCC\C=C\CC1=O)C
InChI:   InChI=1/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -3.00707  SlogP: 3.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145143  Sterimol/B1: 2.54611  Sterimol/B2: 3.41379  Sterimol/B3: 4.83335
  Sterimol/B4: 4.94483  Sterimol/L: 10.8739 
 
 Surface and Volume Properties
  Accessible surface: 394.352  Positive charged surface: 306.98  Negative charged surface: 87.3723  Volume: 214.25
  Hydrophobic surface: 335.556  Hydrophilic surface: 58.796
 
 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.