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


CHEMBLOCK-ZINC04558187

 MMsINC code: MMs00556891
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-3-16-28-22-12-10-21(11-13-22)24(26,4-2)23(20-8-6-5-7-9-20)19-25-14-17-27-18-15-25/h5-13,23,26H,3-4,14-19H2,1-2H3/t23-,24-/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)=127.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.15754  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127161  Sterimol/B1: 3.37274  Sterimol/B2: 5.33316  Sterimol/B3: 5.3888
  Sterimol/B4: 7.3426  Sterimol/L: 18.193 
 
 Surface and Volume Properties
  Accessible surface: 683.992  Positive charged surface: 507.434  Negative charged surface: 176.558  Volume: 403.375
  Hydrophobic surface: 606.449  Hydrophilic surface: 77.543
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00556892
CHEMBLOCK-ZINC04558187