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


CHEMBRIDGE-ZINC04951426

 MMsINC code: MMs00813838
Type: Neutral
Formula: C19H29NO4
SMILES:   O1C(CN(CC1C)CC(O)COc1ccc(cc1OC)CC=C)C
InChI:   InChI=1/C19H29NO4/c1-5-6-16-7-8-18(19(9-16)22-4)23-13-17(21)12-20-10-14(2)24-15(3)11-20/h5,7-9,14-15,17,21H,1,6,10-13H2,2-4H3/t14-,15-,17-/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)=120.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.5985  SlogP: 2.27257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048655  Sterimol/B1: 2.07225  Sterimol/B2: 3.23108  Sterimol/B3: 5.5282
  Sterimol/B4: 6.44388  Sterimol/L: 18.78 
 
 Surface and Volume Properties
  Accessible surface: 658.731  Positive charged surface: 495.672  Negative charged surface: 163.059  Volume: 348.5
  Hydrophobic surface: 504.777  Hydrophilic surface: 153.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00813839
CHEMBRIDGE-ZINC04951426