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


PUBCHEM-ZINC06225385

 MMsINC code: MMs03620402
Type: Neutral
Formula: C22H26ClNO3
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccc(cc2)CC)c(OC)cc1
InChI:   InChI=1/C22H26ClNO3/c1-3-15-4-6-16(7-5-15)21(19-14-18(23)8-9-20(19)27-2)24-12-10-17(11-13-24)22(25)26/h4-9,14,17,21H,3,10-13H2,1-2H3,(H,25,26)/t21-/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)=72.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.907 g/mol  logS: -5.10274  SlogP: 4.89247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198337  Sterimol/B1: 2.05771  Sterimol/B2: 4.53987  Sterimol/B3: 5.63669
  Sterimol/B4: 10.4971  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 650.095  Positive charged surface: 421.671  Negative charged surface: 228.424  Volume: 376.25
  Hydrophobic surface: 536.358  Hydrophilic surface: 113.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.