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


IBS-ZINC04040505

 MMsINC code: MMs01876779
Type: Neutral
Formula: C17H15FN2O3
SMILES:   Fc1cc(-c2[nH]nc(c2)-c2cc(OC)c(OC)cc2)c(O)cc1
InChI:   InChI=1/C17H15FN2O3/c1-22-16-6-3-10(7-17(16)23-2)13-9-14(20-19-13)12-8-11(18)4-5-15(12)21/h3-9,21H,1-2H3,(H,19,20)

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)=91.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.316 g/mol  logS: -4.64507  SlogP: 3.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173997  Sterimol/B1: 2.02148  Sterimol/B2: 2.60642  Sterimol/B3: 3.0505
  Sterimol/B4: 7.54775  Sterimol/L: 16.9655 
 
 Surface and Volume Properties
  Accessible surface: 551.765  Positive charged surface: 355.474  Negative charged surface: 196.291  Volume: 284.625
  Hydrophobic surface: 439.903  Hydrophilic surface: 111.862
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.