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PUBCHEM-ZINC05861006

 MMsINC code: MMs03421969
Type: Neutral
Formula: C12H22O
SMILES:   O(CC)C1(CCC(=CC1)C)C(C)C
InChI:   InChI=1/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -1.74181  SlogP: 3.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279215  Sterimol/B1: 2.26434  Sterimol/B2: 3.07825  Sterimol/B3: 3.91801
  Sterimol/B4: 7.65844  Sterimol/L: 10.9976 
 
 Surface and Volume Properties
  Accessible surface: 406.849  Positive charged surface: 294.428  Negative charged surface: 112.421  Volume: 213.625
  Hydrophobic surface: 329.722  Hydrophilic surface: 77.127
 
 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.