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NCID-ZINC04428857

 MMsINC code: MMs02387083
Type: Neutral
Formula: C13H17NO2
SMILES:   O=C1N(CCCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H17NO2/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(14)16/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.58211  SlogP: 1.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108838  Sterimol/B1: 2.68658  Sterimol/B2: 3.95894  Sterimol/B3: 4.07566
  Sterimol/B4: 4.24978  Sterimol/L: 13.8846 
 
 Surface and Volume Properties
  Accessible surface: 443.329  Positive charged surface: 301.805  Negative charged surface: 141.524  Volume: 221.125
  Hydrophobic surface: 312.354  Hydrophilic surface: 130.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.