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


ASINEX-ZINC00187248

 MMsINC code: MMs00087897
Type: Neutral
Formula: C13H15ClN2O2
SMILES:   Clc1cc2N(CN3CCCCC3)C(Oc2cc1)=O
InChI:   InChI=1/C13H15ClN2O2/c14-10-4-5-12-11(8-10)16(13(17)18-12)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2

Download   format file 
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)=27.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.728 g/mol  logS: -3.1482  SlogP: 3.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109965  Sterimol/B1: 3.119  Sterimol/B2: 3.65214  Sterimol/B3: 4.17505
  Sterimol/B4: 6.11909  Sterimol/L: 12.9098 
 
 Surface and Volume Properties
  Accessible surface: 465.094  Positive charged surface: 282.304  Negative charged surface: 182.791  Volume: 241.875
  Hydrophobic surface: 389.78  Hydrophilic surface: 75.314
 
 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: no related molecules available.