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ENAMINE-ZINC06510331

 MMsINC code: MMs01666805
Type: Neutral
Formula: C16H26N2O2
SMILES:   OC(C)c1c(C)c([nH]c1C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C16H26N2O2/c1-10-14(12(3)19)11(2)17-15(10)16(20)18-13-8-6-4-5-7-9-13/h12-13,17,19H,4-9H2,1-3H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.6856  SlogP: 3.23294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575825  Sterimol/B1: 2.01705  Sterimol/B2: 3.22069  Sterimol/B3: 3.76595
  Sterimol/B4: 6.90487  Sterimol/L: 16.1274 
 
 Surface and Volume Properties
  Accessible surface: 537.657  Positive charged surface: 388.767  Negative charged surface: 148.889  Volume: 291.125
  Hydrophobic surface: 418.203  Hydrophilic surface: 119.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.