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


PUBCHEM-ZINC06088848

 MMsINC code: MMs03534743
Type: Neutral
Formula: C20H23Cl2NO2
SMILES:   Clc1cc(Cl)cc(\C=C/C(=O)NC2C3CC4CC2CC(C3)C4)c1OC
InChI:   InChI=1/C20H23Cl2NO2/c1-25-20-13(9-16(21)10-17(20)22)2-3-18(24)23-19-14-5-11-4-12(7-14)8-15(19)6-11/h2-3,9-12,14-15,19H,4-8H2,1H3,(H,23,24)/b3-2-/t11-,12+,14-,15+,19-

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)=86.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.315 g/mol  logS: -6.25683  SlogP: 4.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104477  Sterimol/B1: 2.34984  Sterimol/B2: 3.47901  Sterimol/B3: 4.49291
  Sterimol/B4: 7.42161  Sterimol/L: 15.5575 
 
 Surface and Volume Properties
  Accessible surface: 601.391  Positive charged surface: 369.806  Negative charged surface: 231.585  Volume: 345.125
  Hydrophobic surface: 578.397  Hydrophilic surface: 22.994
 
 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: no related molecules available.