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


PUBCHEM-ZINC05462116

 MMsINC code: MMs03276707
Type: Neutral
Formula: C20H35NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N(CCCCCC)CCCCCC
InChI:   InChI=1/C20H35NO3/c1-3-5-7-11-15-21(16-12-8-6-4-2)19(22)17-13-9-10-14-18(17)20(23)24/h9-10,17-18H,3-8,11-16H2,1-2H3,(H,23,24)/t17-,18-/m1/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)=15.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.504 g/mol  logS: -3.7337  SlogP: 4.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114096  Sterimol/B1: 4.21034  Sterimol/B2: 5.37777  Sterimol/B3: 5.66174
  Sterimol/B4: 7.57152  Sterimol/L: 17.6665 
 
 Surface and Volume Properties
  Accessible surface: 680.764  Positive charged surface: 515.174  Negative charged surface: 165.591  Volume: 367.875
  Hydrophobic surface: 515.951  Hydrophilic surface: 164.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03276708
PUBCHEM-ZINC05462116