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


NCID-ZINC01709633

 MMsINC code: MMs02337013
Type: Neutral
Formula: C12H20N2O7
SMILES:   O(C(=O)C(NC(=O)CC(N)C(O)=O)CC(OCC)=O)CC
InChI:   InChI=1/C12H20N2O7/c1-3-20-10(16)6-8(12(19)21-4-2)14-9(15)5-7(13)11(17)18/h7-8H,3-6,13H2,1-2H3,(H,14,15)(H,17,18)/t7-,8-/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)=39.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.299 g/mol  logS: -0.68491  SlogP: -1.2105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796432  Sterimol/B1: 2.50257  Sterimol/B2: 2.72629  Sterimol/B3: 3.97004
  Sterimol/B4: 12.013  Sterimol/L: 14.288 
 
 Surface and Volume Properties
  Accessible surface: 581.943  Positive charged surface: 404.531  Negative charged surface: 177.412  Volume: 274.125
  Hydrophobic surface: 306.615  Hydrophilic surface: 275.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.