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


ENAMINE-ZINC05603943

 MMsINC code: MMs01627036
Type: Ionized
Formula: C23H28NO5+
SMILES:   o1c2c(cc(OCC(O)C[NH+]3CCC(CC3)C(OCC)=O)cc2)c2c1cccc2
InChI:   InChI=1/C23H27NO5/c1-2-27-23(26)16-9-11-24(12-10-16)14-17(25)15-28-18-7-8-22-20(13-18)19-5-3-4-6-21(19)29-22/h3-8,13,16-17,25H,2,9-12,14-15H2,1H3/p+1/t17-/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)=55.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -5.44247  SlogP: 2.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237889  Sterimol/B1: 2.29437  Sterimol/B2: 4.6641  Sterimol/B3: 5.01173
  Sterimol/B4: 5.13987  Sterimol/L: 24.3847 
 
 Surface and Volume Properties
  Accessible surface: 721.095  Positive charged surface: 501.423  Negative charged surface: 208.435  Volume: 391.875
  Hydrophobic surface: 601.149  Hydrophilic surface: 119.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01627035
ENAMINE-ZINC05603943