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PUBCHEM-ZINC05819229

 MMsINC code: MMs03398355
Type: Tautomer
Formula: C18H14N2O5
SMILES:   OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1\C=C\1/C=CC(=O)C=C/1O
InChI:   InChI=1/C18H14N2O5/c21-13-7-6-12(15(22)9-13)8-14-16(23)19-18(25)20(17(14)24)10-11-4-2-1-3-5-11/h1-9,22,24H,10H2,(H,19,23,25)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.319 g/mol  logS: -3.72916  SlogP: 2.2816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102596  Sterimol/B1: 2.81018  Sterimol/B2: 2.86165  Sterimol/B3: 4.46933
  Sterimol/B4: 7.75018  Sterimol/L: 13.916 
 
 Surface and Volume Properties
  Accessible surface: 516.758  Positive charged surface: 286.519  Negative charged surface: 227.759  Volume: 296.5
  Hydrophobic surface: 291.23  Hydrophilic surface: 225.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs03398353
PUBCHEM-ZINC05819229