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SIAL-ZINC04795146

 MMsINC code: MMs03925612
Type: Neutral
Formula: C16H23NO2
SMILES:   OC/1CCCCc2ccc(CCCC\C\1=N/O)cc2
InChI:   InChI=1/C16H23NO2/c18-16-8-4-2-6-14-11-9-13(10-12-14)5-1-3-7-15(16)17-19/h9-12,16,18-19H,1-8H2/b17-15-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=154.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.69238  SlogP: 3.31684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306942  Sterimol/B1: 2.31133  Sterimol/B2: 2.94543  Sterimol/B3: 4.83606
  Sterimol/B4: 7.37334  Sterimol/L: 11.3962 
 
 Surface and Volume Properties
  Accessible surface: 453.538  Positive charged surface: 339.279  Negative charged surface: 114.259  Volume: 269.125
  Hydrophobic surface: 355.533  Hydrophilic surface: 98.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.