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


CHEMBRIDGE-ZINC04251553

 MMsINC code: MMs00766656
Type: Neutral
Formula: C13H15ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NC(=O)NCC1OCCC1
InChI:   InChI=1/C13H15ClN2O3/c14-10-5-3-9(4-6-10)12(17)16-13(18)15-8-11-2-1-7-19-11/h3-6,11H,1-2,7-8H2,(H2,15,16,17,18)/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)=36.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.727 g/mol  logS: -3.18885  SlogP: 1.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185566  Sterimol/B1: 2.84027  Sterimol/B2: 2.90995  Sterimol/B3: 3.21547
  Sterimol/B4: 5.28541  Sterimol/L: 17.8139 
 
 Surface and Volume Properties
  Accessible surface: 512.849  Positive charged surface: 303.855  Negative charged surface: 208.995  Volume: 254
  Hydrophobic surface: 411.897  Hydrophilic surface: 100.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.