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


PUBCHEM-ZINC05551143

 MMsINC code: MMs03304703
Type: Neutral
Formula: C23H33NO3
SMILES:   OC(\C=C\c1[nH]c2c(cccc2)c1CCCCCCC(O)=O)CCCCC
InChI:   InChI=1/C23H33NO3/c1-2-3-6-11-18(25)16-17-22-20(12-7-4-5-8-15-23(26)27)19-13-9-10-14-21(19)24-22/h9-10,13-14,16-18,24-25H,2-8,11-12,15H2,1H3,(H,26,27)/b17-16+/t18-/m1/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)=26.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -5.8394  SlogP: 5.69987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438998  Sterimol/B1: 2.5224  Sterimol/B2: 5.08603  Sterimol/B3: 5.17787
  Sterimol/B4: 11.0084  Sterimol/L: 20.0299 
 
 Surface and Volume Properties
  Accessible surface: 750.991  Positive charged surface: 518.76  Negative charged surface: 226.827  Volume: 396.875
  Hydrophobic surface: 563.795  Hydrophilic surface: 187.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03304704
PUBCHEM-ZINC05551143