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PUBCHEM-ZINC03748343

 MMsINC code: MMs03068829
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC)c1cc(-c2n[nH]c(c2)C(O)=O)c(OCC)cc1-c1ccccc1
InChI:   InChI=1/C20H20N2O4/c1-3-25-18-11-15(16-12-17(20(23)24)22-21-16)19(26-4-2)10-14(18)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=80.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.51998  SlogP: 4.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329929  Sterimol/B1: 2.45823  Sterimol/B2: 2.88005  Sterimol/B3: 3.26811
  Sterimol/B4: 11.6522  Sterimol/L: 17.4912 
 
 Surface and Volume Properties
  Accessible surface: 635.777  Positive charged surface: 404.849  Negative charged surface: 226.292  Volume: 340.25
  Hydrophobic surface: 430.022  Hydrophilic surface: 205.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03068830
PUBCHEM-ZINC03748343