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IBS-ZINC04870607

 MMsINC code: MMs01903410
Type: Tautomer
Formula: C25H19NO4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(C1=O)c1ccc(cc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C25H19NO4/c1-16(27)17-12-14-20(15-13-17)26-22(18-8-4-2-5-9-18)21(24(29)25(26)30)23(28)19-10-6-3-7-11-19/h2-15,22,28H,1H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.43 g/mol  logS: -5.99873  SlogP: 4.611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666769  Sterimol/B1: 2.63344  Sterimol/B2: 4.41224  Sterimol/B3: 5.16965
  Sterimol/B4: 6.51502  Sterimol/L: 18.5752 
 
 Surface and Volume Properties
  Accessible surface: 640.167  Positive charged surface: 354.003  Negative charged surface: 286.165  Volume: 372.625
  Hydrophobic surface: 511.777  Hydrophilic surface: 128.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01903407
IBS-ZINC04870607