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


NCID-ZINC04995531

 MMsINC code: MMs02426153
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)C1CC(CC=C1)C(CCCC)C#N
InChI:   InChI=1/C13H19NO2/c1-2-3-5-12(9-14)10-6-4-7-11(8-10)13(15)16/h4,7,10-12H,2-3,5-6,8H2,1H3,(H,15,16)/t10-,11-,12+/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)=29.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.47771  SlogP: 2.98338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898203  Sterimol/B1: 3.21988  Sterimol/B2: 3.96348  Sterimol/B3: 4.04381
  Sterimol/B4: 5.18798  Sterimol/L: 13.5891 
 
 Surface and Volume Properties
  Accessible surface: 454.725  Positive charged surface: 305.655  Negative charged surface: 149.071  Volume: 231.875
  Hydrophobic surface: 266.967  Hydrophilic surface: 187.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02426154
NCID-ZINC04995531