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NCID-ZINC05757647

 MMsINC code: MMs02494139
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC(C)(C)C1CCC(=CC1)C)C
InChI:   InChI=1/C12H21NO/c1-9-5-7-11(8-6-9)12(3,4)13-10(2)14/h5,11H,6-8H2,1-4H3,(H,13,14)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -1.76534  SlogP: 2.6475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117871  Sterimol/B1: 3.00284  Sterimol/B2: 3.01029  Sterimol/B3: 3.77762
  Sterimol/B4: 5.01087  Sterimol/L: 13.2432 
 
 Surface and Volume Properties
  Accessible surface: 423.727  Positive charged surface: 289.27  Negative charged surface: 134.457  Volume: 217.625
  Hydrophobic surface: 340.666  Hydrophilic surface: 83.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.