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


PUBCHEM-ZINC06615440

 MMsINC code: MMs03820656
Type: Neutral
Formula: C20H34N2O6
SMILES:   O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)NCCOCCO)C(C)(C)C
InChI:   InChI=1/C20H34N2O6/c1-20(2,3)16-14-28-18(25)8-6-4-5-7-15(19(26)22-16)13-17(24)21-9-11-27-12-10-23/h4-5,15-16,23H,6-14H2,1-3H3,(H,21,24)(H,22,26)/b5-4-/t15-,16+/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)=106.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.5 g/mol  logS: -1.15529  SlogP: 0.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106016  Sterimol/B1: 2.17095  Sterimol/B2: 3.79153  Sterimol/B3: 6.20045
  Sterimol/B4: 7.77667  Sterimol/L: 16.6116 
 
 Surface and Volume Properties
  Accessible surface: 665.333  Positive charged surface: 506.011  Negative charged surface: 159.322  Volume: 391.25
  Hydrophobic surface: 461.838  Hydrophilic surface: 203.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.