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


ENAMINE-ZINC04207427

 MMsINC code: MMs01535023
Type: Neutral
Formula: C5H6ClNO3
SMILES:   ClCC(=O)N1CCOC1=O
InChI:   InChI=1/C5H6ClNO3/c6-3-4(8)7-1-2-10-5(7)9/h1-3H2

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)=7.45398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.56 g/mol  logS: -1.03537  SlogP: 0.204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705304  Sterimol/B1: 2.38064  Sterimol/B2: 2.38148  Sterimol/B3: 2.76647
  Sterimol/B4: 4.64962  Sterimol/L: 10.4197 
 
 Surface and Volume Properties
  Accessible surface: 308.746  Positive charged surface: 177.555  Negative charged surface: 131.191  Volume: 127.5
  Hydrophobic surface: 144.086  Hydrophilic surface: 164.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.