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


PUBCHEM-ZINC05523259

 MMsINC code: MMs03296679
Type: Neutral
Formula: C22H37NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC1CCCCCCCCCCC1)C
InChI:   InChI=1/C22H37NO3/c1-16-14-19(20(22(25)26)15-17(16)2)21(24)23-18-12-10-8-6-4-3-5-7-9-11-13-18/h18-20H,3-15H2,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m0/s1

Download   format file 
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)=138.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.542 g/mol  logS: -4.91367  SlogP: 5.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252409  Sterimol/B1: 2.016  Sterimol/B2: 4.63524  Sterimol/B3: 5.30922
  Sterimol/B4: 8.7367  Sterimol/L: 13.3498 
 
 Surface and Volume Properties
  Accessible surface: 602.017  Positive charged surface: 438.952  Negative charged surface: 163.065  Volume: 387
  Hydrophobic surface: 504.939  Hydrophilic surface: 97.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03296680
PUBCHEM-ZINC05523259