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


PUBCHEM-ZINC06761372

 MMsINC code: MMs03854691
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(NCC1CO)NC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,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)=21.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.96431  SlogP: -2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228236  Sterimol/B1: 2.44012  Sterimol/B2: 3.2947  Sterimol/B3: 4.12356
  Sterimol/B4: 5.65882  Sterimol/L: 11.8643 
 
 Surface and Volume Properties
  Accessible surface: 393.137  Positive charged surface: 295.849  Negative charged surface: 97.2882  Volume: 185.75
  Hydrophobic surface: 210.47  Hydrophilic surface: 182.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.