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


CHEMBRIDGE-ZINC04986114

 MMsINC code: MMs00819852
Type: Neutral
Formula: C14H17Cl2NO
SMILES:   Clc1cc(OCCN(CC=C)CC=C)ccc1Cl
InChI:   InChI=1/C14H17Cl2NO/c1-3-7-17(8-4-2)9-10-18-12-5-6-13(15)14(16)11-12/h3-6,11H,1-2,7-10H2

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)=64.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.202 g/mol  logS: -3.79419  SlogP: 4.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133814  Sterimol/B1: 2.9219  Sterimol/B2: 3.12616  Sterimol/B3: 4.76977
  Sterimol/B4: 5.03532  Sterimol/L: 15.6309 
 
 Surface and Volume Properties
  Accessible surface: 524.281  Positive charged surface: 283.208  Negative charged surface: 241.072  Volume: 272.375
  Hydrophobic surface: 441.732  Hydrophilic surface: 82.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00819853
CHEMBRIDGE-ZINC04986114