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


PUBCHEM-ZINC02002452

 MMsINC code: MMs02844248
Type: Neutral
Formula: C16H23NO4
SMILES:   O1c2c(OC1(CCOCCN1CCOCC1)C)cccc2
InChI:   InChI=1/C16H23NO4/c1-16(20-14-4-2-3-5-15(14)21-16)6-10-18-11-7-17-8-12-19-13-9-17/h2-5H,6-13H2,1H3

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)=92.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.55143  SlogP: 1.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132422  Sterimol/B1: 2.04477  Sterimol/B2: 3.85504  Sterimol/B3: 4.21495
  Sterimol/B4: 8.27535  Sterimol/L: 13.9676 
 
 Surface and Volume Properties
  Accessible surface: 550.031  Positive charged surface: 428.067  Negative charged surface: 121.964  Volume: 288.375
  Hydrophobic surface: 490.888  Hydrophilic surface: 59.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02844249
PUBCHEM-ZINC02002452