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


NCID-ZINC01713686

 MMsINC code: MMs02340118
Type: Neutral
Formula: C5H8ClNO3
SMILES:   ClCC(=O)CC(N)C(O)=O
InChI:   InChI=1/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/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)=27.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.576 g/mol  logS: -0.25629  SlogP: -0.4037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118039  Sterimol/B1: 2.56854  Sterimol/B2: 2.67934  Sterimol/B3: 3.20034
  Sterimol/B4: 4.22097  Sterimol/L: 11.1535 
 
 Surface and Volume Properties
  Accessible surface: 332.609  Positive charged surface: 177.688  Negative charged surface: 154.921  Volume: 135.875
  Hydrophobic surface: 92.9359  Hydrophilic surface: 239.6731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.