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


ENAMINE-ZINC03378492

 MMsINC code: MMs01405397
Type: Neutral
Formula: C10H13ClN+
SMILES:   Clc1ccc(cc1)C([NH3+])C1CC1
InChI:   InChI=1/C10H12ClN/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10H,1-2,12H2/p+1/t10-/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)=29.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.674 g/mol  logS: -2.38841  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159994  Sterimol/B1: 2.49192  Sterimol/B2: 2.7752  Sterimol/B3: 3.86185
  Sterimol/B4: 5.05367  Sterimol/L: 12.2388 
 
 Surface and Volume Properties
  Accessible surface: 387.932  Positive charged surface: 224.072  Negative charged surface: 163.86  Volume: 184.625
  Hydrophobic surface: 301.211  Hydrophilic surface: 86.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01405398
ENAMINE-ZINC03378492