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


ENAMINE-ZINC06626709

 MMsINC code: MMs01687606
Type: Tautomer
Formula: C21H33NO3
SMILES:   O(CC(O)CNC1CCCCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C21H33NO3/c1-3-9-17-12-13-20(21(14-17)24-2)25-16-19(23)15-22-18-10-7-5-4-6-8-11-18/h3,9,12-14,18-19,22-23H,4-8,10-11,15-16H2,1-2H3/b9-3+/t19-/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)=149.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.97871  SlogP: 4.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357311  Sterimol/B1: 2.56519  Sterimol/B2: 3.94519  Sterimol/B3: 4.02694
  Sterimol/B4: 9.3186  Sterimol/L: 19.0448 
 
 Surface and Volume Properties
  Accessible surface: 679.657  Positive charged surface: 499.857  Negative charged surface: 179.8  Volume: 370.375
  Hydrophobic surface: 595.738  Hydrophilic surface: 83.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01687605
ENAMINE-ZINC06626709