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ACROSORGANICS-ZINC01665024

 MMsINC code: MMs00010385
Type: Tautomer
Formula: C12H21N
SMILES:   N(CC(C)=C)(CC(C)=C)CC(C)=C
InChI:   InChI=1/C12H21N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h1,3,5,7-9H2,2,4,6H3

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Potential Energy
Epot(MMFF94)=44.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -1.02797  SlogP: 3.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328242  Sterimol/B1: 3.02818  Sterimol/B2: 3.23121  Sterimol/B3: 3.84269
  Sterimol/B4: 6.56607  Sterimol/L: 10.8329 
 
 Surface and Volume Properties
  Accessible surface: 429.99  Positive charged surface: 278.362  Negative charged surface: 151.628  Volume: 221.875
  Hydrophobic surface: 327.569  Hydrophilic surface: 102.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   
Parent related molecule:


MMs00010384
ACROSORGANICS-ZINC01665024