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PUBCHEM-ZINC05955915

 MMsINC code: MMs03459395
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)=67.1124 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: 0.431044  Sterimol/B1: 2.18826  Sterimol/B2: 2.8884  Sterimol/B3: 5.19767
  Sterimol/B4: 5.21655  Sterimol/L: 9.97245 
 
 Surface and Volume Properties
  Accessible surface: 348.506  Positive charged surface: 230.81  Negative charged surface: 117.696  Volume: 179.5
  Hydrophobic surface: 260.153  Hydrophilic surface: 88.353
 
 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.