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


PUBCHEM-ZINC05874164

 MMsINC code: MMs03425422
Type: Neutral
Formula: C20H29NO3
SMILES:   O(CC)c1cc(ccc1OCC)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C20H29NO3/c1-3-23-18-11-10-17(14-19(18)24-4-2)15-20(22)21-13-12-16-8-6-5-7-9-16/h8,10-11,14H,3-7,9,12-13,15H2,1-2H3,(H,21,22)

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)=66.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -4.31501  SlogP: 4.03317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648828  Sterimol/B1: 2.47721  Sterimol/B2: 2.50819  Sterimol/B3: 5.80784
  Sterimol/B4: 8.69306  Sterimol/L: 19.4084 
 
 Surface and Volume Properties
  Accessible surface: 675.516  Positive charged surface: 513.411  Negative charged surface: 162.105  Volume: 351.875
  Hydrophobic surface: 562.97  Hydrophilic surface: 112.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.