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


PUBCHEM-ZINC02516042

 MMsINC code: MMs02891455
Type: Neutral
Formula: C8H16ClNO2
SMILES:   ClCCN(CCOC(=O)C)CC
InChI:   InChI=1/C8H16ClNO2/c1-3-10(5-4-9)6-7-12-8(2)11/h3-7H2,1-2H3

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)=41.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.674 g/mol  logS: -0.99645  SlogP: 1.1102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155424  Sterimol/B1: 2.22147  Sterimol/B2: 2.52748  Sterimol/B3: 4.51887
  Sterimol/B4: 5.34577  Sterimol/L: 13.4321 
 
 Surface and Volume Properties
  Accessible surface: 410.232  Positive charged surface: 262.816  Negative charged surface: 147.416  Volume: 190.25
  Hydrophobic surface: 275.043  Hydrophilic surface: 135.189
 
 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


MMs02891456
PUBCHEM-ZINC02516042