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


PUBCHEM-ZINC05601159

 MMsINC code: MMs03320626
Type: Neutral
Formula: C6H6Cl3NO3
SMILES:   ClC(Cl)(Cl)C(=O)NC(C=C)C(O)=O
InChI:   InChI=1/C6H6Cl3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12)/t3-/m0/s1

Download   format file 
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)=54.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.477 g/mol  logS: -2.66294  SlogP: 1.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153329  Sterimol/B1: 2.42094  Sterimol/B2: 3.06209  Sterimol/B3: 3.86482
  Sterimol/B4: 5.95672  Sterimol/L: 10.9644 
 
 Surface and Volume Properties
  Accessible surface: 400.892  Positive charged surface: 121.962  Negative charged surface: 278.93  Volume: 181.5
  Hydrophobic surface: 66.7139  Hydrophilic surface: 334.1781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03320627
PUBCHEM-ZINC05601159