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


PUBCHEM-ZINC01020767

 MMsINC code: MMs02758899
Type: Neutral
Formula: C15H15ClN2O3
SMILES:   Clc1cc(-n2nc(C(OCC)=O)c(C(=O)C)c2C)ccc1
InChI:   InChI=1/C15H15ClN2O3/c1-4-21-15(20)14-13(10(3)19)9(2)18(17-14)12-7-5-6-11(16)8-12/h5-8H,4H2,1-3H3

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)=79.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -3.7606  SlogP: 3.21342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521883  Sterimol/B1: 2.67732  Sterimol/B2: 3.63858  Sterimol/B3: 3.79609
  Sterimol/B4: 8.94729  Sterimol/L: 14.6129 
 
 Surface and Volume Properties
  Accessible surface: 555.677  Positive charged surface: 289.46  Negative charged surface: 266.217  Volume: 280.625
  Hydrophobic surface: 440.075  Hydrophilic surface: 115.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.