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ASINEX-ZINC04973873

 MMsINC code: MMs00419256
Type: Tautomer
Formula: C22H22FNO5
SMILES:   Fc1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1C
InChI:   InChI=1/C22H22FNO5/c1-13-12-16(29-3)8-9-17(13)20(25)18-19(14-4-6-15(23)7-5-14)24(10-11-28-2)22(27)21(18)26/h4-9,12,19,25H,10-11H2,1-3H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.418 g/mol  logS: -4.82452  SlogP: 3.30632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325606  Sterimol/B1: 2.55567  Sterimol/B2: 3.89798  Sterimol/B3: 6.71124
  Sterimol/B4: 8.1253  Sterimol/L: 12.9725 
 
 Surface and Volume Properties
  Accessible surface: 611.215  Positive charged surface: 413.372  Negative charged surface: 197.843  Volume: 369.5
  Hydrophobic surface: 494.645  Hydrophilic surface: 116.57
 
 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:


MMs00419255
ASINEX-ZINC04973873