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PUBCHEM-ZINC02726798

 MMsINC code: MMs02912463
Type: Neutral
Formula: C22H14N2O5
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)c1ccccc1C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C22H14N2O5/c25-19-17(20(26)24-22(28)23-19)12-14-7-2-4-11-18(14)29-21(27)16-10-5-8-13-6-1-3-9-15(13)16/h1-12H,(H2,23,24,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.363 g/mol  logS: -6.80304  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136027  Sterimol/B1: 2.93751  Sterimol/B2: 5.20773  Sterimol/B3: 6.65111
  Sterimol/B4: 6.72751  Sterimol/L: 15.592 
 
 Surface and Volume Properties
  Accessible surface: 611.972  Positive charged surface: 315.54  Negative charged surface: 285.617  Volume: 340
  Hydrophobic surface: 411.953  Hydrophilic surface: 200.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.