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


CHEMBRIDGE-ZINC02451886

 MMsINC code: MMs00709357
Type: Neutral
Formula: C20H33NO2
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccccc1CC=C
InChI:   InChI=1/C20H33NO2/c1-7-10-16-11-8-9-12-18(16)23-14-17(22)13-21-20(5,6)15-19(2,3)4/h7-9,11-12,17,21-22H,1,10,13-15H2,2-6H3/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)=137.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.88688  SlogP: 3.95917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636999  Sterimol/B1: 2.96875  Sterimol/B2: 3.79785  Sterimol/B3: 4.32408
  Sterimol/B4: 6.81806  Sterimol/L: 16.9112 
 
 Surface and Volume Properties
  Accessible surface: 632.337  Positive charged surface: 423.721  Negative charged surface: 208.615  Volume: 352.5
  Hydrophobic surface: 470.805  Hydrophilic surface: 161.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00709358
CHEMBRIDGE-ZINC02451886