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


CHEMBRIDGE-ZINC04869009

 MMsINC code: MMs00806877
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CCOc1ccccc1OCCC)C
InChI:   InChI=1/C17H27NO3/c1-4-10-19-16-7-5-6-8-17(16)20-11-9-18-12-14(2)21-15(3)13-18/h5-8,14-15H,4,9-13H2,1-3H3/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)=88.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.85841  SlogP: 2.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123842  Sterimol/B1: 2.55511  Sterimol/B2: 4.22022  Sterimol/B3: 4.53323
  Sterimol/B4: 9.65909  Sterimol/L: 13.9797 
 
 Surface and Volume Properties
  Accessible surface: 611.932  Positive charged surface: 463.205  Negative charged surface: 148.727  Volume: 311.25
  Hydrophobic surface: 528.386  Hydrophilic surface: 83.546
 
 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


MMs00806878
CHEMBRIDGE-ZINC04869009