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


CHEMDIV-ZINC06743525

 MMsINC code: MMs01008293
Type: Neutral
Formula: C25H34ClNO3
SMILES:   Clc1ccc(cc1)C(C(O)(CCCC)c1ccc(OCC)cc1)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO3/c1-3-5-14-25(28,21-8-12-23(13-9-21)30-4-2)24(19-27-15-17-29-18-16-27)20-6-10-22(26)11-7-20/h6-13,24,28H,3-5,14-19H2,1-2H3/t24-,25-/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)=190.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.004 g/mol  logS: -5.7205  SlogP: 5.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118327  Sterimol/B1: 2.46768  Sterimol/B2: 4.16214  Sterimol/B3: 4.44139
  Sterimol/B4: 7.94266  Sterimol/L: 17.9039 
 
 Surface and Volume Properties
  Accessible surface: 662.356  Positive charged surface: 451.206  Negative charged surface: 211.151  Volume: 426.75
  Hydrophobic surface: 583.423  Hydrophilic surface: 78.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.