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


CHEMBRIDGE-ZINC02822386

 MMsINC code: MMs00719253
Type: Neutral
Formula: C17H27NO4
SMILES:   O1C(CN(CC1C)CCCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-13-11-18(12-14(2)22-13)9-6-10-21-17-15(19-3)7-5-8-16(17)20-4/h5,7-8,13-14H,6,9-12H2,1-4H3/t13-,14-/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)=104.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.58158  SlogP: 2.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524651  Sterimol/B1: 3.13598  Sterimol/B2: 3.88516  Sterimol/B3: 4.04557
  Sterimol/B4: 7.87817  Sterimol/L: 16.1442 
 
 Surface and Volume Properties
  Accessible surface: 608.239  Positive charged surface: 494.67  Negative charged surface: 113.568  Volume: 319.5
  Hydrophobic surface: 539.085  Hydrophilic surface: 69.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00719254
CHEMBRIDGE-ZINC02822386