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PUBCHEM-ZINC05577667

 MMsINC code: MMs03312521
Type: Neutral
Formula: C19H16N2O5
SMILES:   O(C)C1=C\C(\C=CC1=O)=C/C=1C(=O)NC(=O)N(Cc2ccccc2)C=1O
InChI:   InChI=1/C19H16N2O5/c1-26-16-10-13(7-8-15(16)22)9-14-17(23)20-19(25)21(18(14)24)11-12-5-3-2-4-6-12/h2-10,24H,11H2,1H3,(H,20,23,25)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.14149  SlogP: 2.37  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120075  Sterimol/B1: 2.94288  Sterimol/B2: 3.67952  Sterimol/B3: 5.73505
  Sterimol/B4: 6.55874  Sterimol/L: 16.4532 
 
 Surface and Volume Properties
  Accessible surface: 579.347  Positive charged surface: 347.026  Negative charged surface: 229.33  Volume: 315.25
  Hydrophobic surface: 391.445  Hydrophilic surface: 187.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.