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


PUBCHEM-ZINC03752621

 MMsINC code: MMs03070345
Type: Ionized
Formula: C18H10F3NO4-2
SMILES:   FC(F)(F)c1ccccc1-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]
InChI:   InChI=1/C18H12F3NO4/c19-18(20,21)13-4-2-1-3-10(13)16-12(8-15(23)24)11-7-9(17(25)26)5-6-14(11)22-16/h1-7,22H,8H2,(H,23,24)(H,25,26)/p-2

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)=71.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.275 g/mol  logS: -5.64768  SlogP: 1.82107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133033  Sterimol/B1: 2.22423  Sterimol/B2: 4.64185  Sterimol/B3: 4.77162
  Sterimol/B4: 5.35075  Sterimol/L: 15.5877 
 
 Surface and Volume Properties
  Accessible surface: 525.89  Positive charged surface: 194.899  Negative charged surface: 327.401  Volume: 289.25
  Hydrophobic surface: 270.177  Hydrophilic surface: 255.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03070344
PUBCHEM-ZINC03752621