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


PUBCHEM-ZINC04715534

 MMsINC code: MMs03162430
Type: Ionized
Formula: C12H17ClNO+
SMILES:   Clc1cc(C[NH2+]C2CCCC2)c(O)cc1
InChI:   InChI=1/C12H16ClNO/c13-10-5-6-12(15)9(7-10)8-14-11-3-1-2-4-11/h5-7,11,14-15H,1-4,8H2/p+1

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)=15.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.727 g/mol  logS: -2.42925  SlogP: 2.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827894  Sterimol/B1: 3.32408  Sterimol/B2: 3.42718  Sterimol/B3: 3.7046
  Sterimol/B4: 4.49555  Sterimol/L: 13.9651 
 
 Surface and Volume Properties
  Accessible surface: 453.394  Positive charged surface: 291.537  Negative charged surface: 161.857  Volume: 224.25
  Hydrophobic surface: 403.814  Hydrophilic surface: 49.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03162429
PUBCHEM-ZINC04715534