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


ACROSORGANICS-ZINC02034642

 MMsINC code: MMs00012545
Type: Neutral
Formula: C8H11N
SMILES:   Nc1cc(ccc1)CC
InChI:   InChI=1/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3

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)=25.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -2.0949  SlogP: 1.83117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827127  Sterimol/B1: 2.08149  Sterimol/B2: 3.22512  Sterimol/B3: 3.40458
  Sterimol/B4: 4.83728  Sterimol/L: 10.1817 
 
 Surface and Volume Properties
  Accessible surface: 321.562  Positive charged surface: 211.788  Negative charged surface: 109.774  Volume: 137.5
  Hydrophobic surface: 236.913  Hydrophilic surface: 84.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.