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


ENAMINE-ZINC03306537

 MMsINC code: MMs01361442
Type: Neutral
Formula: C13H19NO2
SMILES:   o1cccc1C(=O)CN1CCCCC1CC
InChI:   InChI=1/C13H19NO2/c1-2-11-6-3-4-8-14(11)10-12(15)13-7-5-9-16-13/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/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)=52.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.62238  SlogP: 2.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691918  Sterimol/B1: 2.48624  Sterimol/B2: 2.9122  Sterimol/B3: 3.18841
  Sterimol/B4: 7.6294  Sterimol/L: 13.5181 
 
 Surface and Volume Properties
  Accessible surface: 455.884  Positive charged surface: 305.035  Negative charged surface: 150.849  Volume: 230
  Hydrophobic surface: 399.386  Hydrophilic surface: 56.498
 
 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


MMs01361443
ENAMINE-ZINC03306537