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


IBS-ZINC05176842

 MMsINC code: MMs01927453
Type: Neutral
Formula: C23H19FN2O3
SMILES:   Fc1ccccc1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(OC)cc1
InChI:   InChI=1/C23H19FN2O3/c1-28-17-8-6-15(7-9-17)20-13-25-26-23(20)19-11-10-18(12-22(19)27)29-14-16-4-2-3-5-21(16)24/h2-13,27H,14H2,1H3,(H,25,26)

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)=109.935 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: 0.0720592  Sterimol/B1: 2.39648  Sterimol/B2: 2.57366  Sterimol/B3: 4.69241
  Sterimol/B4: 10.5541  Sterimol/L: 17.3612 
 
 Surface and Volume Properties
  Accessible surface: 656.137  Positive charged surface: 403.528  Negative charged surface: 252.608  Volume: 366.375
  Hydrophobic surface: 520.501  Hydrophilic surface: 135.636
 
 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.