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PUBCHEM-ZINC06188293

 MMsINC code: MMs03589561
Type: Tautomer
Formula: C26H23NO4
SMILES:   Oc1ccc(cc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/CCc1ccccc1
InChI:   InChI=1/C26H23NO4/c28-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)27(24)17-19-9-5-2-6-10-19/h1-10,12-15,24,28-29H,11,16-17H2/b23-22+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.21194  SlogP: 4.85157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109627  Sterimol/B1: 4.01255  Sterimol/B2: 4.0403  Sterimol/B3: 4.12355
  Sterimol/B4: 9.21109  Sterimol/L: 17.7268 
 
 Surface and Volume Properties
  Accessible surface: 682.698  Positive charged surface: 371.531  Negative charged surface: 311.166  Volume: 399.75
  Hydrophobic surface: 547.854  Hydrophilic surface: 134.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03589558
PUBCHEM-ZINC06188293