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


CHEMBLOCK-ZINC04581069

 MMsINC code: MMs00559446
Type: Ionized
Formula: C19H17F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(ccc2)C)CC(=O)[O-])cc1
InChI:   InChI=1/C19H18F3NO4/c1-12-3-2-4-13(9-12)10-14(11-17(24)25)18(26)23-15-5-7-16(8-6-15)27-19(20,21)22/h2-9,14H,10-11H2,1H3,(H,23,26)(H,24,25)/p-1/t14-/m1/s1

Download   format file 
Drug Similarity  |  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)=34.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.342 g/mol  logS: -4.97428  SlogP: 3.25089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423317  Sterimol/B1: 2.12866  Sterimol/B2: 2.9681  Sterimol/B3: 4.06892
  Sterimol/B4: 7.89349  Sterimol/L: 18.8314 
 
 Surface and Volume Properties
  Accessible surface: 598.881  Positive charged surface: 275.529  Negative charged surface: 323.352  Volume: 329.125
  Hydrophobic surface: 390.014  Hydrophilic surface: 208.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00559445
CHEMBLOCK-ZINC04581069