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PUBCHEM-ZINC05167677

 MMsINC code: MMs03219869
Type: Neutral
Formula: C11H16O2
SMILES:   OC(\C=C\1/CC(CC=C/1)C=O)(C)C
InChI:   InChI=1/C11H16O2/c1-11(2,13)7-9-4-3-5-10(6-9)8-12/h3-4,7-8,10,13H,5-6H2,1-2H3/b9-7-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -0.76536  SlogP: 1.8488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128882  Sterimol/B1: 2.29588  Sterimol/B2: 3.62892  Sterimol/B3: 4.12778
  Sterimol/B4: 5.44768  Sterimol/L: 11.0209 
 
 Surface and Volume Properties
  Accessible surface: 394.284  Positive charged surface: 268.276  Negative charged surface: 126.009  Volume: 190.375
  Hydrophobic surface: 250.557  Hydrophilic surface: 143.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.