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


PUBCHEM-ZINC05631099

 MMsINC code: MMs03329208
Type: Neutral
Formula: C16H28N2O4
SMILES:   O1CCCC1CNC(=O)CCCCC(=O)NCC1OCCC1
InChI:   InChI=1/C16H28N2O4/c19-15(17-11-13-5-3-9-21-13)7-1-2-8-16(20)18-12-14-6-4-10-22-14/h13-14H,1-12H2,(H,17,19)(H,18,20)/t13-,14-/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)=38.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.4931  SlogP: 1.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201821  Sterimol/B1: 3.09295  Sterimol/B2: 3.18936  Sterimol/B3: 3.64743
  Sterimol/B4: 3.85136  Sterimol/L: 22.8257 
 
 Surface and Volume Properties
  Accessible surface: 642.218  Positive charged surface: 526.593  Negative charged surface: 115.625  Volume: 317.875
  Hydrophobic surface: 526.248  Hydrophilic surface: 115.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.