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


PUBCHEM-ZINC06281006

 MMsINC code: MMs03656354
Type: Neutral
Formula: C22H26ClNO3
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(cc(c2)C)C)c(OC)cc1
InChI:   InChI=1/C22H26ClNO3/c1-14-10-15(2)12-17(11-14)21(19-13-18(23)4-5-20(19)27-3)24-8-6-16(7-9-24)22(25)26/h4-5,10-13,16,21H,6-9H2,1-3H3,(H,25,26)/t21-/m1/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)=74.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.907 g/mol  logS: -5.06144  SlogP: 4.94694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280066  Sterimol/B1: 2.53611  Sterimol/B2: 3.16245  Sterimol/B3: 6.73874
  Sterimol/B4: 9.34033  Sterimol/L: 14.7546 
 
 Surface and Volume Properties
  Accessible surface: 645.333  Positive charged surface: 415.167  Negative charged surface: 230.166  Volume: 375.625
  Hydrophobic surface: 554.005  Hydrophilic surface: 91.328
 
 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.