logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC05219042

 MMsINC code: MMs01932481
Type: Neutral
Formula: C24H21FN2O4
SMILES:   Fc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]c(C)c1Oc1ccccc1OC
InChI:   InChI=1/C24H21FN2O4/c1-15-24(31-22-6-4-3-5-21(22)29-2)23(27-26-15)19-12-11-18(13-20(19)28)30-14-16-7-9-17(25)10-8-16/h3-13,28H,14H2,1-2H3,(H,26,27)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=134.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.44 g/mol  logS: -6.11389  SlogP: 5.87612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878399  Sterimol/B1: 3.51842  Sterimol/B2: 4.76478  Sterimol/B3: 5.70345
  Sterimol/B4: 7.42299  Sterimol/L: 18.8105 
 
 Surface and Volume Properties
  Accessible surface: 709.357  Positive charged surface: 435.701  Negative charged surface: 273.656  Volume: 390.375
  Hydrophobic surface: 593.561  Hydrophilic surface: 115.796
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.