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


ENAMINE-ZINC03407935

 MMsINC code: MMs01423938
Type: Neutral
Formula: C18H18Cl2N2O5
SMILES:   Clc1cc(cc(OC)c1OC(C)C)C(=O)NNc1cc(C(O)=O)c(Cl)cc1
InChI:   InChI=1/C18H18Cl2N2O5/c1-9(2)27-16-14(20)6-10(7-15(16)26-3)17(23)22-21-11-4-5-13(19)12(8-11)18(24)25/h4-9,21H,1-3H3,(H,22,23)(H,24,25)

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)=129.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.257 g/mol  logS: -5.24532  SlogP: 4.2443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123356  Sterimol/B1: 2.30819  Sterimol/B2: 2.37877  Sterimol/B3: 3.64161
  Sterimol/B4: 8.02057  Sterimol/L: 19.3006 
 
 Surface and Volume Properties
  Accessible surface: 656.033  Positive charged surface: 356.983  Negative charged surface: 299.05  Volume: 350.5
  Hydrophobic surface: 452.656  Hydrophilic surface: 203.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01423939
ENAMINE-ZINC03407935