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


PUBCHEM-ZINC02007355

 MMsINC code: MMs02847043
Type: Neutral
Formula: C8H17ClNO2+
SMILES:   ClCC[N+](CCOC(=O)C)(C)C
InChI:   InChI=1/C8H17ClNO2/c1-8(11)12-7-6-10(2,3)5-4-9/h4-7H2,1-3H3/q+1

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)=72.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.682 g/mol  logS: -0.53886  SlogP: 0.8647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14144  Sterimol/B1: 2.35366  Sterimol/B2: 3.34562  Sterimol/B3: 3.3899
  Sterimol/B4: 4.75402  Sterimol/L: 13.2529 
 
 Surface and Volume Properties
  Accessible surface: 399.222  Positive charged surface: 271.1  Negative charged surface: 128.122  Volume: 191.625
  Hydrophobic surface: 250.077  Hydrophilic surface: 149.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.