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


IBS-ZINC05267328

 MMsINC code: MMs01935732
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C20H19ClN2O4/c1-11-12(2)20(25)27-17-9-18(16(21)8-15(11)17)26-13(3)19(24)23-10-14-6-4-5-7-22-14/h4-9,13H,10H2,1-3H3,(H,23,24)/t13-/m1/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)=111.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.06548  SlogP: 3.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426934  Sterimol/B1: 3.28927  Sterimol/B2: 4.5712  Sterimol/B3: 5.18335
  Sterimol/B4: 5.99231  Sterimol/L: 19.0105 
 
 Surface and Volume Properties
  Accessible surface: 652.093  Positive charged surface: 368.388  Negative charged surface: 283.705  Volume: 350.5
  Hydrophobic surface: 512.337  Hydrophilic surface: 139.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.