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PUBCHEM-ZINC05955919

 MMsINC code: MMs03459396
Type: Neutral
Formula: C11H16O
SMILES:   O=C\C=C\1/C2CC(CC2)C/1(C)C
InChI:   InChI=1/C11H16O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5-6,8-9H,3-4,7H2,1-2H3/b10-5+/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=56.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -3.66736  SlogP: 2.5678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.477935  Sterimol/B1: 2.18374  Sterimol/B2: 2.86812  Sterimol/B3: 4.56398
  Sterimol/B4: 6.53369  Sterimol/L: 10.076 
 
 Surface and Volume Properties
  Accessible surface: 359.543  Positive charged surface: 242.911  Negative charged surface: 116.633  Volume: 179.875
  Hydrophobic surface: 259.796  Hydrophilic surface: 99.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.