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PUBCHEM-ZINC05634320

 MMsINC code: MMs03330890
Type: Tautomer
Formula: C21H20N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C/NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C21H20N2O4/c1-27-16-8-6-14(7-9-16)20(24)10-11-22-19(21(25)26)12-15-13-23-18-5-3-2-4-17(15)18/h2-11,13,19,22-23H,12H2,1H3,(H,25,26)/b11-10-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -3.89479  SlogP: 3.15837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889262  Sterimol/B1: 2.89812  Sterimol/B2: 4.67076  Sterimol/B3: 5.91678
  Sterimol/B4: 6.19756  Sterimol/L: 16.8087 
 
 Surface and Volume Properties
  Accessible surface: 610.844  Positive charged surface: 375.515  Negative charged surface: 232.697  Volume: 348.375
  Hydrophobic surface: 452.29  Hydrophilic surface: 158.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03330889
PUBCHEM-ZINC05634320