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NCID-ZINC01577424

 MMsINC code: MMs02235656
Type: Neutral
Formula: C12H22O
SMILES:   O=C1C(CCCC1C(C)C)C(C)C
InChI:   InChI=1/C12H22O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h8-11H,5-7H2,1-4H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.21775  SlogP: 3.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156259  Sterimol/B1: 2.70576  Sterimol/B2: 3.94167  Sterimol/B3: 3.99973
  Sterimol/B4: 4.73899  Sterimol/L: 11.4524 
 
 Surface and Volume Properties
  Accessible surface: 392.306  Positive charged surface: 279.766  Negative charged surface: 112.54  Volume: 208.375
  Hydrophobic surface: 298.16  Hydrophilic surface: 94.146
 
 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.