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CHEMBLOCK-ZINC03107006

 MMsINC code: MMs00536466
Type: Ionized
Formula: C19H19N2O4-
SMILES:   O=C([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)/p-1/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)=31.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.371 g/mol  logS: -5.93761  SlogP: 2.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00280532  Sterimol/B1: 2.07704  Sterimol/B2: 2.3716  Sterimol/B3: 2.37618
  Sterimol/B4: 11.3626  Sterimol/L: 20.3818 
 
 Surface and Volume Properties
  Accessible surface: 672.225  Positive charged surface: 346.277  Negative charged surface: 325.947  Volume: 338.375
  Hydrophobic surface: 460.421  Hydrophilic surface: 211.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00536465
CHEMBLOCK-ZINC03107006