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IBS-ZINC01479813

 MMsINC code: MMs01770951
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1
InChI:   InChI=1/C24H19FN2O4/c1-31-19-6-2-5-17(12-19)22(28)20-21(16-7-9-18(25)10-8-16)27(24(30)23(20)29)14-15-4-3-11-26-13-15/h2-13,21,28H,14H2,1H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.71772  SlogP: 4.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950524  Sterimol/B1: 3.76609  Sterimol/B2: 3.85935  Sterimol/B3: 4.05165
  Sterimol/B4: 6.72104  Sterimol/L: 16.6477 
 
 Surface and Volume Properties
  Accessible surface: 611.534  Positive charged surface: 380.549  Negative charged surface: 230.986  Volume: 376.75
  Hydrophobic surface: 492.379  Hydrophilic surface: 119.155
 
 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:


MMs01770948
IBS-ZINC01479813