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


PUBCHEM-ZINC03746213

 MMsINC code: MMs03068306
Type: Ionized
Formula: C17H10F4NO3-
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C17H11F4NO3/c18-10-3-1-9(2-4-10)16-13(8-15(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-16/h1-7,22H,8H2,(H,23,24)/p-1

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)=54.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.263 g/mol  logS: -5.84559  SlogP: 3.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418356  Sterimol/B1: 2.42295  Sterimol/B2: 2.95161  Sterimol/B3: 3.51107
  Sterimol/B4: 6.9269  Sterimol/L: 16.6472 
 
 Surface and Volume Properties
  Accessible surface: 526.674  Positive charged surface: 203.025  Negative charged surface: 319.092  Volume: 281.25
  Hydrophobic surface: 315.864  Hydrophilic surface: 210.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03068305
PUBCHEM-ZINC03746213