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PUBCHEM-ZINC06060033

 MMsINC code: MMs03517903
Type: Neutral
Formula: C20H20N2O4
SMILES:   OC(=O)CC\C(=N\N\C(=C\CC(O)=O)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H20N2O4/c23-19(24)13-11-17(15-7-3-1-4-8-15)21-22-18(12-14-20(25)26)16-9-5-2-6-10-16/h1-11,21H,12-14H2,(H,23,24)(H,25,26)/b17-11-,22-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.45856  SlogP: 3.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101775  Sterimol/B1: 2.71304  Sterimol/B2: 4.53375  Sterimol/B3: 5.29851
  Sterimol/B4: 8.70209  Sterimol/L: 14.1343 
 
 Surface and Volume Properties
  Accessible surface: 620.363  Positive charged surface: 349.204  Negative charged surface: 271.159  Volume: 340.5
  Hydrophobic surface: 410.885  Hydrophilic surface: 209.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03517904
PUBCHEM-ZINC06060033