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


CHEMDIV-ZINC00166979

 MMsINC code: MMs00835098
Type: Neutral
Formula: C17H27NO5
SMILES:   O1C(CN(CC1C)CC(O)COc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO5/c1-12-8-18(9-13(2)23-12)10-14(19)11-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,12-14,19H,8-11H2,1-4H3/t12-,13+,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)=122.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.405 g/mol  logS: -2.17727  SlogP: 1.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661812  Sterimol/B1: 2.28626  Sterimol/B2: 4.35562  Sterimol/B3: 5.204
  Sterimol/B4: 7.2554  Sterimol/L: 17.1424 
 
 Surface and Volume Properties
  Accessible surface: 622.215  Positive charged surface: 497.5  Negative charged surface: 124.715  Volume: 325.875
  Hydrophobic surface: 515.344  Hydrophilic surface: 106.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00835099
CHEMDIV-ZINC00166979