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PUBCHEM-ZINC05634320

 MMsINC code: MMs03330891
Type: Ionized
Formula: C21H19N2O4-
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)/p-1/b11-10+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.393 g/mol  logS: -4.15524  SlogP: 1.82367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118564  Sterimol/B1: 2.79248  Sterimol/B2: 5.69737  Sterimol/B3: 5.71603
  Sterimol/B4: 5.99783  Sterimol/L: 16.6873 
 
 Surface and Volume Properties
  Accessible surface: 620.021  Positive charged surface: 368.08  Negative charged surface: 248.913  Volume: 348.875
  Hydrophobic surface: 447.343  Hydrophilic surface: 172.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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