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


CHEMBRIDGE-ZINC03462009

 MMsINC code: MMs00753438
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CCCCOc1ccccc1OC)C
InChI:   InChI=1/C17H27NO3/c1-14-12-18(13-15(2)21-14)10-6-7-11-20-17-9-5-4-8-16(17)19-3/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t14-,15+

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)=83.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.73297  SlogP: 2.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328277  Sterimol/B1: 2.63035  Sterimol/B2: 3.05287  Sterimol/B3: 4.21594
  Sterimol/B4: 6.36376  Sterimol/L: 18.1308 
 
 Surface and Volume Properties
  Accessible surface: 605.273  Positive charged surface: 470.597  Negative charged surface: 134.676  Volume: 308.75
  Hydrophobic surface: 537.296  Hydrophilic surface: 67.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00753439
CHEMBRIDGE-ZINC03462009