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


IBS-ZINC00708523

 MMsINC code: MMs01757322
Type: Neutral
Formula: C22H22ClNO4
SMILES:   Clc1cc(ccc1)C(Oc1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1)=O
InChI:   InChI=1/C22H22ClNO4/c1-5-27-22(26)20-14(4)24(13(2)3)19-10-9-17(12-18(19)20)28-21(25)15-7-6-8-16(23)11-15/h6-13H,5H2,1-4H3

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)=94.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.874 g/mol  logS: -6.09389  SlogP: 5.67542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836415  Sterimol/B1: 2.53532  Sterimol/B2: 3.66599  Sterimol/B3: 4.92499
  Sterimol/B4: 11.2881  Sterimol/L: 16.7246 
 
 Surface and Volume Properties
  Accessible surface: 690.043  Positive charged surface: 374.978  Negative charged surface: 309.955  Volume: 379.125
  Hydrophobic surface: 563.893  Hydrophilic surface: 126.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.