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IBS-ZINC05164758

 MMsINC code: MMs01927077
Type: Neutral
Formula: C24H21FN2O4
SMILES:   Fc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H21FN2O4/c1-29-22-10-5-16(11-23(22)30-2)20-13-26-27-24(20)19-9-8-18(12-21(19)28)31-14-15-3-6-17(25)7-4-15/h3-13,28H,14H2,1-2H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.44 g/mol  logS: -6.49455  SlogP: 5.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102054  Sterimol/B1: 2.43403  Sterimol/B2: 2.57057  Sterimol/B3: 6.27647
  Sterimol/B4: 10.3951  Sterimol/L: 18.0798 
 
 Surface and Volume Properties
  Accessible surface: 706.1  Positive charged surface: 462.982  Negative charged surface: 243.119  Volume: 392
  Hydrophobic surface: 557.071  Hydrophilic surface: 149.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.