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


NCID-ZINC05411217

 MMsINC code: MMs02460182
Type: Neutral
Formula: C12H20N2O5
SMILES:   OC1CC(NC(=O)NC(=O)\C=C/OCC)CC1CO
InChI:   InChI=1/C12H20N2O5/c1-2-19-4-3-11(17)14-12(18)13-9-5-8(7-15)10(16)6-9/h3-4,8-10,15-16H,2,5-7H2,1H3,(H2,13,14,17,18)/b4-3-/t8-,9+,10+/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)=36.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -0.83591  SlogP: -0.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445907  Sterimol/B1: 2.05942  Sterimol/B2: 2.73464  Sterimol/B3: 4.34815
  Sterimol/B4: 6.21915  Sterimol/L: 17.7862 
 
 Surface and Volume Properties
  Accessible surface: 537.452  Positive charged surface: 401.601  Negative charged surface: 135.851  Volume: 254.5
  Hydrophobic surface: 328.41  Hydrophilic surface: 209.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.