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


PUBCHEM-ZINC03763603

MMsINC code: MMs03074185

Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CC(CCC2)C(O)=O)c2cc(OCC)ccc2)c(OC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-18-8-4-6-15(12-18)21(19-13-17(23)9-10-20(19)27-2)24-11-5-7-16(14-24)22(25)26/h4,6,8-10,12-13,16,21H,3,5,7,11,14H2,1-2H3,(H,25,26)/t16-,21+/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)=80.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.906 g/mol  logS: -4.49119  SlogP: 4.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153364  Sterimol/B1: 3.22004  Sterimol/B2: 4.4647  Sterimol/B3: 6.35525
  Sterimol/B4: 7.56341  Sterimol/L: 17.5102 
 
 Surface and Volume Properties
  Accessible surface: 667.251  Positive charged surface: 437.336  Negative charged surface: 229.916  Volume: 383.875
  Hydrophobic surface: 546.972  Hydrophilic surface: 120.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.