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


CHEMBRIDGE-ZINC02898274

 MMsINC code: MMs00738285
Type: Ionized
Formula: C14H23ClNO+
SMILES:   Clc1ccccc1OCCCC[NH2+]C(C)(C)C
InChI:   InChI=1/C14H22ClNO/c1-14(2,3)16-10-6-7-11-17-13-9-5-4-8-12(13)15/h4-5,8-9,16H,6-7,10-11H2,1-3H3/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)=44.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.797 g/mol  logS: -3.29727  SlogP: 2.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365906  Sterimol/B1: 2.38143  Sterimol/B2: 4.24627  Sterimol/B3: 4.70258
  Sterimol/B4: 4.92463  Sterimol/L: 17.4585 
 
 Surface and Volume Properties
  Accessible surface: 538.31  Positive charged surface: 352.195  Negative charged surface: 186.115  Volume: 274.25
  Hydrophobic surface: 471.734  Hydrophilic surface: 66.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00738284
CHEMBRIDGE-ZINC02898274