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


AURORAFEINCHEMIE-ZINC03345968

 MMsINC code: MMs00456044
Type: Neutral
Formula: C22H21ClN2O4
SMILES:   Clc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C22H21ClN2O4/c1-13(2)20(25-21(27)15-8-3-5-9-17(15)23)22(28)29-12-19(26)16-11-24-18-10-6-4-7-14(16)18/h3-11,13,20,24H,12H2,1-2H3,(H,25,27)/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=103.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.873 g/mol  logS: -5.79337  SlogP: 4.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347031  Sterimol/B1: 2.2319  Sterimol/B2: 3.74404  Sterimol/B3: 5.88442
  Sterimol/B4: 6.24328  Sterimol/L: 21.1367 
 
 Surface and Volume Properties
  Accessible surface: 679.343  Positive charged surface: 354.246  Negative charged surface: 318.86  Volume: 379.75
  Hydrophobic surface: 520.64  Hydrophilic surface: 158.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.