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PUBCHEM-ZINC06025640

 MMsINC code: MMs03500654
Type: Tautomer
Formula: C26H21NO4
SMILES:   Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/C=C/c1ccccc1
InChI:   InChI=1/C26H21NO4/c28-21-13-7-12-20(16-21)24-23(22(29)15-14-18-8-3-1-4-9-18)25(30)26(31)27(24)17-19-10-5-2-6-11-19/h1-16,24,28-29H,17H2/b15-14+,23-22+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -5.77437  SlogP: 4.9322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110946  Sterimol/B1: 2.88855  Sterimol/B2: 2.90683  Sterimol/B3: 6.0238
  Sterimol/B4: 10.0341  Sterimol/L: 17.4542 
 
 Surface and Volume Properties
  Accessible surface: 681.467  Positive charged surface: 363.959  Negative charged surface: 317.508  Volume: 397.75
  Hydrophobic surface: 537.58  Hydrophilic surface: 143.887
 
 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:


MMs03500653
PUBCHEM-ZINC06025640