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


IFLAB-ZINC02694409

 MMsINC code: MMs01994624
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)COc1ccccc1C(CC)C
InChI:   InChI=1/C17H27NO3/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(19)12-18-8-10-20-11-9-18/h4-7,14-15,19H,3,8-13H2,1-2H3/t14-,15+/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)=95.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.12822  SlogP: 2.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611158  Sterimol/B1: 2.01698  Sterimol/B2: 2.76498  Sterimol/B3: 4.45853
  Sterimol/B4: 8.9567  Sterimol/L: 15.6816 
 
 Surface and Volume Properties
  Accessible surface: 577.683  Positive charged surface: 442.428  Negative charged surface: 135.255  Volume: 309.875
  Hydrophobic surface: 481.061  Hydrophilic surface: 96.622
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01994625
IFLAB-ZINC02694409