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


ENAMINE-ZINC03311596

 MMsINC code: MMs01364251
Type: Neutral
Formula: C17H17Cl2NO4
SMILES:   Clc1ccc(Cl)nc1Oc1ccc(OC(C(OC(C)C)=O)C)cc1
InChI:   InChI=1/C17H17Cl2NO4/c1-10(2)22-17(21)11(3)23-12-4-6-13(7-5-12)24-16-14(18)8-9-15(19)20-16/h4-11H,1-3H3/t11-/m0/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)=88.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.232 g/mol  logS: -5.44073  SlogP: 4.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449489  Sterimol/B1: 3.24421  Sterimol/B2: 3.39942  Sterimol/B3: 4.06123
  Sterimol/B4: 6.20935  Sterimol/L: 18.4349 
 
 Surface and Volume Properties
  Accessible surface: 640.879  Positive charged surface: 319.497  Negative charged surface: 321.382  Volume: 326.125
  Hydrophobic surface: 526.204  Hydrophilic surface: 114.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.