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IBS-ZINC05248804

 MMsINC code: MMs01934667
Type: Neutral
Formula: C23H19FN2O3
SMILES:   Fc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1OC
InChI:   InChI=1/C23H19FN2O3/c1-28-22-5-3-2-4-18(22)20-13-25-26-23(20)19-11-10-17(12-21(19)27)29-14-15-6-8-16(24)9-7-15/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.414 g/mol  logS: -6.44417  SlogP: 5.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125178  Sterimol/B1: 2.35235  Sterimol/B2: 4.4206  Sterimol/B3: 6.44096
  Sterimol/B4: 7.03871  Sterimol/L: 17.7299 
 
 Surface and Volume Properties
  Accessible surface: 650.406  Positive charged surface: 391.238  Negative charged surface: 259.169  Volume: 366.25
  Hydrophobic surface: 522.434  Hydrophilic surface: 127.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.