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CHEMBLOCK-ZINC01102402

 MMsINC code: MMs00516431
Type: Tautomer
Formula: C25H20N2O4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C25H20N2O4/c1-16(28)26-19-12-14-20(15-13-19)27-22(17-8-4-2-5-9-17)21(24(30)25(27)31)23(29)18-10-6-3-7-11-18/h2-15,22,29H,1H3,(H,26,28)/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.89591  SlogP: 4.3668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526966  Sterimol/B1: 3.19399  Sterimol/B2: 3.91797  Sterimol/B3: 4.57608
  Sterimol/B4: 7.80943  Sterimol/L: 19.3346 
 
 Surface and Volume Properties
  Accessible surface: 669.564  Positive charged surface: 382.931  Negative charged surface: 286.633  Volume: 387.5
  Hydrophobic surface: 529.021  Hydrophilic surface: 140.543
 
 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:


MMs00516430
CHEMBLOCK-ZINC01102402