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CHEMBRIDGE-ZINC01117817

 MMsINC code: MMs00663760
Type: Neutral
Formula: C27H21FN2O4
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C\c1c2c(n(c1)CCOc1ccc(OC)cc1)cccc
2
InChI:   InChI=1/C27H21FN2O4/c1-32-19-10-12-20(13-11-19)33-15-14-30-17-18(21-6-3-5-9-25(21)30)16-24-27(31)34-26(29-24)22-7-2-4-8-23(22)28/h2-13,16-17H,14-15H2,1H3/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.473 g/mol  logS: -7.431  SlogP: 5.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665591  Sterimol/B1: 2.12194  Sterimol/B2: 2.40933  Sterimol/B3: 6.36506
  Sterimol/B4: 11.3187  Sterimol/L: 19.6466 
 
 Surface and Volume Properties
  Accessible surface: 755.077  Positive charged surface: 449.195  Negative charged surface: 300.431  Volume: 424
  Hydrophobic surface: 670.685  Hydrophilic surface: 84.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.