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PUBCHEM-ZINC05591345

 MMsINC code: MMs03315902
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(N(CC=C)CC=C)C(CCC)C
InChI:   InChI=1/C12H21NO/c1-5-8-11(4)12(14)13(9-6-2)10-7-3/h6-7,11H,2-3,5,8-10H2,1,4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.09092  SlogP: 2.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857377  Sterimol/B1: 2.82596  Sterimol/B2: 3.63744  Sterimol/B3: 4.07482
  Sterimol/B4: 5.84986  Sterimol/L: 13.2826 
 
 Surface and Volume Properties
  Accessible surface: 453.393  Positive charged surface: 296.661  Negative charged surface: 156.732  Volume: 229.625
  Hydrophobic surface: 288.998  Hydrophilic surface: 164.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.