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OAKWOOD-ZINC04291284

 MMsINC code: MMs02551584
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(CC)c1ccc(cc1)\C=C/C(=O)c1cnn(C)c1C
InChI:   InChI=1/C16H18N2O2/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)15-11-17-18(3)12(15)2/h5-11H,4H2,1-3H3/b10-7-

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Potential Energy
Epot(MMFF94)=87.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.98454  SlogP: 3.38252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496219  Sterimol/B1: 2.36317  Sterimol/B2: 2.94471  Sterimol/B3: 3.38903
  Sterimol/B4: 7.85713  Sterimol/L: 15.6209 
 
 Surface and Volume Properties
  Accessible surface: 536.132  Positive charged surface: 371.101  Negative charged surface: 165.031  Volume: 275.25
  Hydrophobic surface: 468.222  Hydrophilic surface: 67.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.