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


PUBCHEM-ZINC05277262

 MMsINC code: MMs03230764
Type: Neutral
Formula: C17H17ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(\C)/c1ccc(cc1)C
InChI:   InChI=1/C17H17ClN2O2/c1-12-7-9-14(10-8-12)13(2)19-20-17(21)11-22-16-6-4-3-5-15(16)18/h3-10H,11H2,1-2H3,(H,20,21)/b19-13+

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)=109.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.788 g/mol  logS: -5.12934  SlogP: 3.56762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00466832  Sterimol/B1: 2.37568  Sterimol/B2: 2.51408  Sterimol/B3: 4.15838
  Sterimol/B4: 5.49173  Sterimol/L: 19.7662 
 
 Surface and Volume Properties
  Accessible surface: 592.852  Positive charged surface: 310.975  Negative charged surface: 281.878  Volume: 302.375
  Hydrophobic surface: 525.418  Hydrophilic surface: 67.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.