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CHEMBRIDGE-ZINC04813470

 MMsINC code: MMs00790175
Type: Tautomer
Formula: C22H23FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23FN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,26H,11-12H2,1-3H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.434 g/mol  logS: -4.10585  SlogP: 2.9131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146555  Sterimol/B1: 2.4524  Sterimol/B2: 2.83857  Sterimol/B3: 6.03976
  Sterimol/B4: 9.90025  Sterimol/L: 16.7375 
 
 Surface and Volume Properties
  Accessible surface: 664.586  Positive charged surface: 458.315  Negative charged surface: 206.272  Volume: 374.375
  Hydrophobic surface: 558.587  Hydrophilic surface: 105.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00790173
CHEMBRIDGE-ZINC04813470