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


PUBCHEM-ZINC06049896

 MMsINC code: MMs03514536
Type: Neutral
Formula: C16H29NO6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(=O)NCCOC
InChI:   InChI=1/C16H29NO6/c1-12(2)13-10-14(16(19)17-4-6-20-3)23-15(11-13)22-9-8-21-7-5-18/h10,12-13,15,18H,4-9,11H2,1-3H3,(H,17,19)/t13-,15-/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)=63.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.409 g/mol  logS: -2.23964  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233519  Sterimol/B1: 2.67143  Sterimol/B2: 3.02038  Sterimol/B3: 6.45327
  Sterimol/B4: 8.53986  Sterimol/L: 15.7601 
 
 Surface and Volume Properties
  Accessible surface: 653.315  Positive charged surface: 548.903  Negative charged surface: 104.412  Volume: 329.5
  Hydrophobic surface: 499.152  Hydrophilic surface: 154.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.