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


PUBCHEM-ZINC03746214

 MMsINC code: MMs03068308
Type: Ionized
Formula: C20H17F3NO3-
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(=O)[O-])cc1
InChI:   InChI=1/C20H18F3NO3/c1-11(2)12-3-5-13(6-4-12)19-16(10-18(25)26)15-9-14(27-20(21,22)23)7-8-17(15)24-19/h3-9,11,24H,10H2,1-2H3,(H,25,26)/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)=64.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.354 g/mol  logS: -7.05497  SlogP: 4.56917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386893  Sterimol/B1: 2.23186  Sterimol/B2: 3.60721  Sterimol/B3: 4.36879
  Sterimol/B4: 6.28567  Sterimol/L: 18.5698 
 
 Surface and Volume Properties
  Accessible surface: 603.691  Positive charged surface: 291.466  Negative charged surface: 307.671  Volume: 330
  Hydrophobic surface: 358.345  Hydrophilic surface: 245.346
 
 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:


MMs03068307
PUBCHEM-ZINC03746214