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PUBCHEM-ZINC04582604

 MMsINC code: MMs03137490
Type: Neutral
Formula: C13H20O
SMILES:   O=CC1CCC(=CC1)C\C=C\C(C)C
InChI:   InChI=1/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h3-4,6,10-11,13H,5,7-9H2,1-2H3/b4-3+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.00222  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935657  Sterimol/B1: 2.00258  Sterimol/B2: 3.07749  Sterimol/B3: 3.86974
  Sterimol/B4: 5.71152  Sterimol/L: 14.0769 
 
 Surface and Volume Properties
  Accessible surface: 453.01  Positive charged surface: 333.333  Negative charged surface: 119.677  Volume: 221.625
  Hydrophobic surface: 330.179  Hydrophilic surface: 122.831
 
 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.