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


CHEMBLOCK-ZINC04694318

 MMsINC code: MMs00570174
Type: Neutral
Formula: C21H22ClNO4
SMILES:   Clc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C21H22ClNO4/c22-16-9-5-15(6-10-16)21(26)23-19(13-20(24)25)14-7-11-18(12-8-14)27-17-3-1-2-4-17/h5-12,17,19H,1-4,13H2,(H,23,26)(H,24,25)/t19-/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)=72.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.863 g/mol  logS: -4.91726  SlogP: 4.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605921  Sterimol/B1: 2.68853  Sterimol/B2: 4.5357  Sterimol/B3: 5.66678
  Sterimol/B4: 6.74068  Sterimol/L: 19.4548 
 
 Surface and Volume Properties
  Accessible surface: 660.263  Positive charged surface: 368.309  Negative charged surface: 291.954  Volume: 361.125
  Hydrophobic surface: 539.52  Hydrophilic surface: 120.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00570175
CHEMBLOCK-ZINC04694318