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


ACROSORGANICS-ZINC01690957

 MMsINC code: MMs00011083
Type: Neutral
Formula: C8H11N
SMILES:   Nc1ccccc1CC
InChI:   InChI=1/C8H11N/c1-2-7-5-3-4-6-8(7)9/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)=29.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.78145  SlogP: 1.83117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103652  Sterimol/B1: 2.0943  Sterimol/B2: 3.41276  Sterimol/B3: 3.48423
  Sterimol/B4: 4.69074  Sterimol/L: 10.0584 
 
 Surface and Volume Properties
  Accessible surface: 316.706  Positive charged surface: 204.382  Negative charged surface: 112.324  Volume: 137.5
  Hydrophobic surface: 247.042  Hydrophilic surface: 69.664
 
 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.