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


NCID-ZINC01584106

 MMsINC code: MMs02240822
Type: Neutral
Formula: C5H8ClNO2
SMILES:   Cl\C=C/CC(N)C(O)=O
InChI:   InChI=1/C5H8ClNO2/c6-3-1-2-4(7)5(8)9/h1,3-4H,2,7H2,(H,8,9)/b3-1-/t4-/m1/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)=33.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.577 g/mol  logS: -0.19751  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108202  Sterimol/B1: 2.49626  Sterimol/B2: 3.46733  Sterimol/B3: 4.02133
  Sterimol/B4: 4.11716  Sterimol/L: 9.72633 
 
 Surface and Volume Properties
  Accessible surface: 319.254  Positive charged surface: 151.35  Negative charged surface: 167.904  Volume: 128.25
  Hydrophobic surface: 162.178  Hydrophilic surface: 157.076
 
 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: no related molecules available.