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


ENAMINE-ZINC05211345

 MMsINC code: MMs01597720
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1n(nc(C)c1C(OCc1oc(cc1)C(OC)=O)=O)Cc1ccccc1
InChI:   InChI=1/C19H17ClN2O5/c1-12-16(17(20)22(21-12)10-13-6-4-3-5-7-13)19(24)26-11-14-8-9-15(27-14)18(23)25-2/h3-9H,10-11H2,1-2H3

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)=78.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -5.27762  SlogP: 4.16262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512798  Sterimol/B1: 2.07631  Sterimol/B2: 3.47375  Sterimol/B3: 4.56501
  Sterimol/B4: 8.93496  Sterimol/L: 19.3083 
 
 Surface and Volume Properties
  Accessible surface: 676.396  Positive charged surface: 383.752  Negative charged surface: 292.644  Volume: 347.375
  Hydrophobic surface: 558.436  Hydrophilic surface: 117.96
 
 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.