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


COMGENEX-ZINC06687938

 MMsINC code: MMs01182564
Type: Neutral
Formula: C16H20N2O6
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)CC)C(O)=O
InChI:   InChI=1/C16H20N2O6/c1-2-13(19)17-7-5-16(6-8-17)18(11(10-24-16)15(21)22)14(20)12-4-3-9-23-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,22)/t11-/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)=182.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -2.34796  SlogP: 0.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120255  Sterimol/B1: 2.76704  Sterimol/B2: 4.47466  Sterimol/B3: 4.83575
  Sterimol/B4: 6.06511  Sterimol/L: 14.4994 
 
 Surface and Volume Properties
  Accessible surface: 520.306  Positive charged surface: 352.523  Negative charged surface: 167.783  Volume: 295.125
  Hydrophobic surface: 390.474  Hydrophilic surface: 129.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.