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


ENAMINE-ZINC07014906

 MMsINC code: MMs01720491
Type: Neutral
Formula: C22H29NO5
SMILES:   O(CC(O)CNCc1cc(OC)c(OC)cc1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C22H29NO5/c1-5-6-16-7-10-20(22(11-16)27-4)28-15-18(24)14-23-13-17-8-9-19(25-2)21(12-17)26-3/h5-12,18,23-24H,13-15H2,1-4H3/b6-5+/t18-/m1/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)=132.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -4.34579  SlogP: 3.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510743  Sterimol/B1: 2.55134  Sterimol/B2: 3.55672  Sterimol/B3: 5.85249
  Sterimol/B4: 8.21906  Sterimol/L: 23.1842 
 
 Surface and Volume Properties
  Accessible surface: 751.182  Positive charged surface: 572.009  Negative charged surface: 179.173  Volume: 391.5
  Hydrophobic surface: 645.814  Hydrophilic surface: 105.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01720492
ENAMINE-ZINC07014906