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


PUBCHEM-ZINC03704305

 MMsINC code: MMs03050459
Type: Neutral
Formula: C11H14ClN
SMILES:   Clc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H14ClN/c1-8-5-11(13-7-8)9-3-2-4-10(12)6-9/h2-4,6,8,11,13H,5,7H2,1H3/t8-,11-/m0/s1

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)=30.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.693 g/mol  logS: -2.61382  SlogP: 3.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152779  Sterimol/B1: 2.33055  Sterimol/B2: 4.26762  Sterimol/B3: 4.74463
  Sterimol/B4: 4.85837  Sterimol/L: 11.9083 
 
 Surface and Volume Properties
  Accessible surface: 400.728  Positive charged surface: 242.329  Negative charged surface: 158.398  Volume: 197.125
  Hydrophobic surface: 352.447  Hydrophilic surface: 48.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03050460
PUBCHEM-ZINC03704305