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


PUBCHEM-ZINC01996180

 MMsINC code: MMs02839291
Type: Neutral
Formula: C8H17NO2
SMILES:   O(CCN(C(=O)C)CC)CC
InChI:   InChI=1/C8H17NO2/c1-4-9(8(3)10)6-7-11-5-2/h4-7H2,1-3H3

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)=24.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.46154  SlogP: 0.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11025  Sterimol/B1: 2.79875  Sterimol/B2: 3.14574  Sterimol/B3: 3.64803
  Sterimol/B4: 5.01977  Sterimol/L: 11.9161 
 
 Surface and Volume Properties
  Accessible surface: 387.041  Positive charged surface: 302.74  Negative charged surface: 84.3005  Volume: 177.375
  Hydrophobic surface: 315.245  Hydrophilic surface: 71.796
 
 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.