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


ENAMINE-ZINC06508802

 MMsINC code: MMs01665178
Type: Neutral
Formula: C15H15ClN2O3
SMILES:   Clc1n(nc(C)c1C(OC(C(=O)C)C)=O)-c1ccccc1
InChI:   InChI=1/C15H15ClN2O3/c1-9-13(15(20)21-11(3)10(2)19)14(16)18(17-9)12-7-5-4-6-8-12/h4-8,11H,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)=78.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -3.94538  SlogP: 2.96842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386891  Sterimol/B1: 2.35539  Sterimol/B2: 3.62441  Sterimol/B3: 3.81827
  Sterimol/B4: 7.48899  Sterimol/L: 16.5453 
 
 Surface and Volume Properties
  Accessible surface: 542.287  Positive charged surface: 268.819  Negative charged surface: 273.468  Volume: 279.5
  Hydrophobic surface: 447.55  Hydrophilic surface: 94.737
 
 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.