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


PUBCHEM-ZINC02165156

 MMsINC code: MMs02878644
Type: Neutral
Formula: C6H9ClN2O4
SMILES:   ClCC(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C6H9ClN2O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2H2,(H2,8,10)(H,9,11)(H,12,13)/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)=23.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.601 g/mol  logS: -0.68471  SlogP: -1.33  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108765  Sterimol/B1: 2.57477  Sterimol/B2: 3.32008  Sterimol/B3: 4.24657
  Sterimol/B4: 5.08482  Sterimol/L: 11.5647 
 
 Surface and Volume Properties
  Accessible surface: 385.059  Positive charged surface: 212.2  Negative charged surface: 172.86  Volume: 165.375
  Hydrophobic surface: 90.2846  Hydrophilic surface: 294.7744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02878645
PUBCHEM-ZINC02165156