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


MDPI-ZINC03849405

MMsINC code: MMs02182429

Type: Neutral
Formula: C15H18ClNO
SMILES:   Clc1ccc(cc1)C1=NOC2C1CCCCCC2
InChI:   InChI=1/C15H18ClNO/c16-12-9-7-11(8-10-12)15-13-5-3-1-2-4-6-14(13)18-17-15/h7-10,13-14H,1-6H2/t13-,14+/m1/s1

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)=79.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.768 g/mol  logS: -4.85676  SlogP: 4.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949372  Sterimol/B1: 3.02827  Sterimol/B2: 3.22803  Sterimol/B3: 3.52447
  Sterimol/B4: 5.18683  Sterimol/L: 14.5609 
 
 Surface and Volume Properties
  Accessible surface: 461.346  Positive charged surface: 257.478  Negative charged surface: 203.867  Volume: 253
  Hydrophobic surface: 422.19  Hydrophilic surface: 39.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.