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ENAMINE-ZINC06357440

 MMsINC code: MMs01662243
Type: Tautomer
Formula: C23H22N2O3
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H22N2O3/c1-23(2,3)17-7-4-14(5-8-17)12-15-10-11-25-20(15)24-19-13-16(22(27)28)6-9-18(19)21(25)26/h4-9,12-13H,10-11H2,1-3H3,(H,27,28)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.38851  SlogP: 4.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272923  Sterimol/B1: 2.97967  Sterimol/B2: 3.98055  Sterimol/B3: 4.02791
  Sterimol/B4: 6.18014  Sterimol/L: 19.7346 
 
 Surface and Volume Properties
  Accessible surface: 643.001  Positive charged surface: 399.084  Negative charged surface: 243.917  Volume: 362.125
  Hydrophobic surface: 440.935  Hydrophilic surface: 202.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01662242
ENAMINE-ZINC06357440