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ASINEX-ZINC04820136

 MMsINC code: MMs00374737
Type: Tautomer
Formula: C22H22FNO5
SMILES:   Fc1ccccc1C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1
InChI:   InChI=1/C22H22FNO5/c1-3-29-15-10-8-14(9-11-15)20(25)18-19(16-6-4-5-7-17(16)23)24(12-13-28-2)22(27)21(18)26/h4-11,19,25H,3,12-13H2,1-2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.418 g/mol  logS: -4.67781  SlogP: 3.388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828654  Sterimol/B1: 4.04859  Sterimol/B2: 4.50632  Sterimol/B3: 4.93872
  Sterimol/B4: 7.2099  Sterimol/L: 17.8502 
 
 Surface and Volume Properties
  Accessible surface: 658.983  Positive charged surface: 431.848  Negative charged surface: 227.135  Volume: 368.5
  Hydrophobic surface: 532.079  Hydrophilic surface: 126.904
 
 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:


MMs00374733
ASINEX-ZINC04820136