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


NCID-ZINC01653646

 MMsINC code: MMs02292630
Type: Neutral
Formula: C21H17Cl2NO3
SMILES:   Clc1cc(\N=C\c2cc(OCC)c(O)cc2)ccc1Oc1ccc(Cl)cc1
InChI:   InChI=1/C21H17Cl2NO3/c1-2-26-21-11-14(3-9-19(21)25)13-24-16-6-10-20(18(23)12-16)27-17-7-4-15(22)5-8-17/h3-13,25H,2H2,1H3/b24-13+

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)=95.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.277 g/mol  logS: -6.57655  SlogP: 6.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038618  Sterimol/B1: 2.56417  Sterimol/B2: 3.53661  Sterimol/B3: 5.29031
  Sterimol/B4: 7.64211  Sterimol/L: 20.6532 
 
 Surface and Volume Properties
  Accessible surface: 689.344  Positive charged surface: 357.899  Negative charged surface: 331.444  Volume: 363.75
  Hydrophobic surface: 594.131  Hydrophilic surface: 95.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.