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


NCID-ZINC01596758

 MMsINC code: MMs02250703
Type: Ionized
Formula: C13H21ClNO+
SMILES:   Clc1cc(cc(C[NH+](C)C)c1O)C(C)(C)C
InChI:   InChI=1/C13H20ClNO/c1-13(2,3)10-6-9(8-15(4)5)12(16)11(14)7-10/h6-7,16H,8H2,1-5H3/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)=37.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.77 g/mol  logS: -3.62386  SlogP: 2.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114751  Sterimol/B1: 2.33149  Sterimol/B2: 2.57252  Sterimol/B3: 4.92175
  Sterimol/B4: 7.17954  Sterimol/L: 13.4859 
 
 Surface and Volume Properties
  Accessible surface: 479.097  Positive charged surface: 344.693  Negative charged surface: 134.404  Volume: 253
  Hydrophobic surface: 362.092  Hydrophilic surface: 117.005
 
 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:


MMs02250702
NCID-ZINC01596758