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CHEMBRIDGE-ZINC01094535

 MMsINC code: MMs00660139
Type: Tautomer
Formula: C23H18FNO4
SMILES:   Fc1ccc(cc1)C\1N(Cc2occc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C23H18FNO4/c1-14-4-6-16(7-5-14)21(26)19-20(15-8-10-17(24)11-9-15)25(23(28)22(19)27)13-18-3-2-12-29-18/h2-12,20,26H,13H2,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.398 g/mol  logS: -6.15097  SlogP: 4.71092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294858  Sterimol/B1: 3.16108  Sterimol/B2: 5.26506  Sterimol/B3: 5.2989
  Sterimol/B4: 7.5816  Sterimol/L: 15.0042 
 
 Surface and Volume Properties
  Accessible surface: 595.402  Positive charged surface: 301.229  Negative charged surface: 294.173  Volume: 357.875
  Hydrophobic surface: 473.084  Hydrophilic surface: 122.318
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00660137
CHEMBRIDGE-ZINC01094535