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


ALFAAESAR-ZINC00967179

 MMsINC code: MMs00021126
Type: Neutral
Formula: C8H11N
SMILES:   n1ccc(cc1C)CC
InChI:   InChI=1/C8H11N/c1-3-8-4-5-9-7(2)6-8/h4-6H,3H2,1-2H3

Download   format file 
Drug Similarity  |  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)=21.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.42927  SlogP: 1.95239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951776  Sterimol/B1: 2.10814  Sterimol/B2: 2.66076  Sterimol/B3: 3.41425
  Sterimol/B4: 5.35015  Sterimol/L: 10.2864 
 
 Surface and Volume Properties
  Accessible surface: 324.069  Positive charged surface: 230.739  Negative charged surface: 93.3306  Volume: 139
  Hydrophobic surface: 289.35  Hydrophilic surface: 34.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.