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


PUBCHEM-ZINC02163679

 MMsINC code: MMs02878166
Type: Ionized
Formula: C9H5ClF3O3-
SMILES:   ClC(F)C(F)(F)Oc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H6ClF3O3/c10-8(11)9(12,13)16-6-3-1-5(2-4-6)7(14)15/h1-4,8H,(H,14,15)/p-1/t8-/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)=51.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.583 g/mol  logS: -3.39411  SlogP: 2.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025796  Sterimol/B1: 2.56278  Sterimol/B2: 2.61398  Sterimol/B3: 2.71105
  Sterimol/B4: 4.88266  Sterimol/L: 13.7904 
 
 Surface and Volume Properties
  Accessible surface: 398.049  Positive charged surface: 119.113  Negative charged surface: 278.936  Volume: 182.125
  Hydrophobic surface: 156.893  Hydrophilic surface: 241.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02878165
PUBCHEM-ZINC02163679