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CHEMBLOCK-ZINC03107006

 MMsINC code: MMs00536465
Type: Neutral
Formula: C19H20N2O4
SMILES:   OC(=O)c1cc(NC(=O)\C=C\C=C\C)cc(NC(=O)\C=C\C=C\C)c1
InChI:   InChI=1/C19H20N2O4/c1-3-5-7-9-17(22)20-15-11-14(19(24)25)12-16(13-15)21-18(23)10-8-6-4-2/h3-13H,1-2H3,(H,20,22)(H,21,23)(H,24,25)/b5-3+,6-4+,9-7+,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -5.67716  SlogP: 3.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154001  Sterimol/B1: 2.44427  Sterimol/B2: 2.63494  Sterimol/B3: 3.05645
  Sterimol/B4: 12.7168  Sterimol/L: 17.6139 
 
 Surface and Volume Properties
  Accessible surface: 669.577  Positive charged surface: 392.064  Negative charged surface: 277.512  Volume: 336.125
  Hydrophobic surface: 459.309  Hydrophilic surface: 210.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00536466
CHEMBLOCK-ZINC03107006