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NCID-ZINC01662623

 MMsINC code: MMs02299354
Type: Tautomer
Formula: C14H27NO2
SMILES:   O=C(N(CC(C)C)CC(C)C)\C(=C(/O)\CC)\C
InChI:   InChI=1/C14H27NO2/c1-7-13(16)12(6)14(17)15(8-10(2)3)9-11(4)5/h10-11,16H,7-9H2,1-6H3/b13-12+

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Potential Energy
Epot(MMFF94)=62.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.375 g/mol  logS: -1.5246  SlogP: 3.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251683  Sterimol/B1: 2.44895  Sterimol/B2: 3.03113  Sterimol/B3: 4.5429
  Sterimol/B4: 7.81746  Sterimol/L: 10.9634 
 
 Surface and Volume Properties
  Accessible surface: 467.426  Positive charged surface: 330.2  Negative charged surface: 137.226  Volume: 268.5
  Hydrophobic surface: 332.633  Hydrophilic surface: 134.793
 
 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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Parent related molecule:


MMs02299351
NCID-ZINC01662623