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


PUBCHEM-ZINC02046810

 MMsINC code: MMs02865132
Type: Neutral
Formula: C8H18N2O5
SMILES:   O(C(N)C(NC(=O)C)C(O)CO)CCO
InChI:   InChI=1/C8H18N2O5/c1-5(13)10-7(6(14)4-12)8(9)15-3-2-11/h6-8,11-12,14H,2-4,9H2,1H3,(H,10,13)/t6-,7+,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)=57.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.241 g/mol  logS: 1.12242  SlogP: -2.862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1001  Sterimol/B1: 2.96952  Sterimol/B2: 3.35969  Sterimol/B3: 3.52726
  Sterimol/B4: 5.17667  Sterimol/L: 12.9429 
 
 Surface and Volume Properties
  Accessible surface: 432.929  Positive charged surface: 328.355  Negative charged surface: 104.573  Volume: 206
  Hydrophobic surface: 226.046  Hydrophilic surface: 206.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.