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


CHEMBRIDGE-ZINC02931741

 MMsINC code: MMs00742082
Type: Neutral
Formula: C12H18ClNO
SMILES:   Clc1ccccc1OCCNC(C)(C)C
InChI:   InChI=1/C12H18ClNO/c1-12(2,3)14-8-9-15-11-7-5-4-6-10(11)13/h4-7,14H,8-9H2,1-3H3

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)=53.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.735 g/mol  logS: -2.91812  SlogP: 3.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740493  Sterimol/B1: 2.28984  Sterimol/B2: 3.98929  Sterimol/B3: 4.35869
  Sterimol/B4: 4.89809  Sterimol/L: 14.0799 
 
 Surface and Volume Properties
  Accessible surface: 468.473  Positive charged surface: 280.859  Negative charged surface: 187.614  Volume: 232.5
  Hydrophobic surface: 399.594  Hydrophilic surface: 68.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00742083
CHEMBRIDGE-ZINC02931741