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CHEMBRIDGE-ZINC04592667

 MMsINC code: MMs00772315
Type: Neutral
Formula: C13H20N2O2
SMILES:   O=C(NCCC=1CCCCC=1)C(=O)NCC=C
InChI:   InChI=1/C13H20N2O2/c1-2-9-14-12(16)13(17)15-10-8-11-6-4-3-5-7-11/h2,6H,1,3-5,7-10H2,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=28.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.39926  SlogP: 1.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427105  Sterimol/B1: 2.89432  Sterimol/B2: 3.37309  Sterimol/B3: 3.547
  Sterimol/B4: 4.40948  Sterimol/L: 17.9614 
 
 Surface and Volume Properties
  Accessible surface: 518.704  Positive charged surface: 364.499  Negative charged surface: 154.205  Volume: 248.25
  Hydrophobic surface: 339.47  Hydrophilic surface: 179.234
 
 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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Ions/Tautomers related molecules: no related molecules available.