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MAYBRIDGE-ZINC00136519

 MMsINC code: MMs02138414
Type: Neutral
Formula: C12H17NO
SMILES:   O\N=C(/C(CC)(C)C)\c1ccccc1
InChI:   InChI=1/C12H17NO/c1-4-12(2,3)11(13-14)10-8-6-5-7-9-10/h5-9,14H,4H2,1-3H3/b13-11+

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Potential Energy
Epot(MMFF94)=80.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -2.6329  SlogP: 3.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173614  Sterimol/B1: 3.37238  Sterimol/B2: 3.62067  Sterimol/B3: 3.6482
  Sterimol/B4: 5.06012  Sterimol/L: 12.5141 
 
 Surface and Volume Properties
  Accessible surface: 407.172  Positive charged surface: 255.926  Negative charged surface: 151.246  Volume: 208.375
  Hydrophobic surface: 295.813  Hydrophilic surface: 111.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.