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ASINEX-ZINC04170985

 MMsINC code: MMs00314957
Type: Tautomer
Formula: C25H20FNO4
SMILES:   Fc1ccccc1C\1N(CCc2ccc(O)cc2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C25H20FNO4/c26-20-9-5-4-8-19(20)22-21(23(29)17-6-2-1-3-7-17)24(30)25(31)27(22)15-14-16-10-12-18(28)13-11-16/h1-13,22,28-29H,14-15H2/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.436 g/mol  logS: -5.625  SlogP: 4.29117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117051  Sterimol/B1: 2.93508  Sterimol/B2: 3.26137  Sterimol/B3: 6.34532
  Sterimol/B4: 7.88959  Sterimol/L: 16.8292 
 
 Surface and Volume Properties
  Accessible surface: 621.026  Positive charged surface: 347.2  Negative charged surface: 273.826  Volume: 384.625
  Hydrophobic surface: 461.127  Hydrophilic surface: 159.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00314955
ASINEX-ZINC04170985