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


CHEMDIV-ZINC00266127

 MMsINC code: MMs00848273
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CC1(N)CCCCC1
InChI:   InChI=1/C8H15NO2/c9-8(6-7(10)11)4-2-1-3-5-8/h1-6,9H2,(H,10,11)

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)=20.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.6308  SlogP: 1.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212585  Sterimol/B1: 2.74514  Sterimol/B2: 3.48605  Sterimol/B3: 3.87344
  Sterimol/B4: 4.27171  Sterimol/L: 10.8926 
 
 Surface and Volume Properties
  Accessible surface: 339.125  Positive charged surface: 250.034  Negative charged surface: 89.0916  Volume: 158.875
  Hydrophobic surface: 218.718  Hydrophilic surface: 120.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.