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


ENAMINE-ZINC04219103

 MMsINC code: MMs01536201
Type: Neutral
Formula: C10H16ClNO3
SMILES:   ClCC(=O)N1CCCCC1C(OCC)=O
InChI:   InChI=1/C10H16ClNO3/c1-2-15-10(14)8-5-3-4-6-12(8)9(13)7-11/h8H,2-7H2,1H3/t8-/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)=69.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.695 g/mol  logS: -1.91193  SlogP: 1.1694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962093  Sterimol/B1: 2.65535  Sterimol/B2: 3.93366  Sterimol/B3: 4.10266
  Sterimol/B4: 6.5764  Sterimol/L: 12.6874 
 
 Surface and Volume Properties
  Accessible surface: 443.737  Positive charged surface: 294.891  Negative charged surface: 148.846  Volume: 216.125
  Hydrophobic surface: 306.806  Hydrophilic surface: 136.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.