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


PUBCHEM-ZINC06119023

 MMsINC code: MMs03548006
Type: Neutral
Formula: C9H9ClN2O4
SMILES:   ClC1=CC(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H9ClN2O4/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-3,5,8,13H,4H2,(H,11,14,15)/t5-,8+/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)=34.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.634 g/mol  logS: -1.61338  SlogP: 0.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205691  Sterimol/B1: 2.57227  Sterimol/B2: 4.16774  Sterimol/B3: 4.62759
  Sterimol/B4: 5.47173  Sterimol/L: 10.579 
 
 Surface and Volume Properties
  Accessible surface: 388.272  Positive charged surface: 202.222  Negative charged surface: 186.05  Volume: 193
  Hydrophobic surface: 207.106  Hydrophilic surface: 181.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.