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NCID-ZINC01662623

 MMsINC code: MMs02299355
Type: Tautomer
Formula: C14H27NO2
SMILES:   O=C(\C(=C(/O)\N(CC(C)C)CC(C)C)\C)CC
InChI:   InChI=1/C14H27NO2/c1-7-13(16)12(6)14(17)15(8-10(2)3)9-11(4)5/h10-11,17H,7-9H2,1-6H3/b14-12+

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Potential Energy
Epot(MMFF94)=70.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.375 g/mol  logS: -1.74322  SlogP: 3.369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.394087  Sterimol/B1: 2.27883  Sterimol/B2: 3.95424  Sterimol/B3: 6.05614
  Sterimol/B4: 6.21725  Sterimol/L: 12.1937 
 
 Surface and Volume Properties
  Accessible surface: 484.848  Positive charged surface: 354.962  Negative charged surface: 129.886  Volume: 272.375
  Hydrophobic surface: 359.033  Hydrophilic surface: 125.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02299351
NCID-ZINC01662623