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


PUBCHEM-ZINC05112572

 MMsINC code: MMs03201007
Type: Neutral
Formula: C5H6ClNO4
SMILES:   Cl\C(=C/C(O)=O)\C(N)C(O)=O
InChI:   InChI=1/C5H6ClNO4/c6-2(1-3(8)9)4(7)5(10)11/h1,4H,7H2,(H,8,9)(H,10,11)/b2-1-/t4-/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)=32.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.559 g/mol  logS: -0.61023  SlogP: -0.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14481  Sterimol/B1: 2.52863  Sterimol/B2: 3.65536  Sterimol/B3: 3.89821
  Sterimol/B4: 4.32447  Sterimol/L: 10.4466 
 
 Surface and Volume Properties
  Accessible surface: 330.527  Positive charged surface: 165.888  Negative charged surface: 164.639  Volume: 136.625
  Hydrophobic surface: 94.3121  Hydrophilic surface: 236.2149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03201008
PUBCHEM-ZINC05112572