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PUBCHEM-ZINC06060029

 MMsINC code: MMs03517901
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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Potential Energy
Epot(MMFF94)=83.826 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: 0.0646119  Sterimol/B1: 3.31123  Sterimol/B2: 3.68791  Sterimol/B3: 4.13291
  Sterimol/B4: 9.17246  Sterimol/L: 15.5966 
 
 Surface and Volume Properties
  Accessible surface: 632.859  Positive charged surface: 355.525  Negative charged surface: 277.334  Volume: 337.25
  Hydrophobic surface: 416.834  Hydrophilic surface: 216.025
 
 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


MMs03517902
PUBCHEM-ZINC06060029