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


PUBCHEM-ZINC06616530

 MMsINC code: MMs03821802
Type: Neutral
Formula: C20H27NO3
SMILES:   O(CC(O)CN(Cc1ccccc1)C(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H27NO3/c1-16(2)21(13-17-7-5-4-6-8-17)14-18(22)15-24-20-11-9-19(23-3)10-12-20/h4-12,16,18,22H,13-15H2,1-3H3/t18-/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)=113.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.60331  SlogP: 3.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390319  Sterimol/B1: 2.26936  Sterimol/B2: 2.79404  Sterimol/B3: 5.05352
  Sterimol/B4: 7.50836  Sterimol/L: 19.747 
 
 Surface and Volume Properties
  Accessible surface: 630.525  Positive charged surface: 425.965  Negative charged surface: 204.56  Volume: 344.5
  Hydrophobic surface: 545.884  Hydrophilic surface: 84.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs03821803
PUBCHEM-ZINC06616530