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PUBCHEM-ZINC06294653

 MMsINC code: MMs03663052
Type: Tautomer
Formula: C26H22FNO3
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2ccccc2)C(=O)C/1=O)c1ccc(cc1)CC
InChI:   InChI=1/C26H22FNO3/c1-2-17-8-10-19(11-9-17)23-22(24(29)20-12-14-21(27)15-13-20)25(30)26(31)28(23)16-18-6-4-3-5-7-18/h3-15,23,29H,2,16H2,1H3/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.464 g/mol  logS: -6.91462  SlogP: 5.37187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290112  Sterimol/B1: 2.0936  Sterimol/B2: 4.26163  Sterimol/B3: 6.09973
  Sterimol/B4: 9.51992  Sterimol/L: 14.5774 
 
 Surface and Volume Properties
  Accessible surface: 660.235  Positive charged surface: 363.769  Negative charged surface: 296.466  Volume: 395.375
  Hydrophobic surface: 519.568  Hydrophilic surface: 140.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03663048
PUBCHEM-ZINC06294653