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


PUBCHEM-ZINC05751105

 MMsINC code: MMs03370610
Type: Neutral
Formula: C8H17N3O4
SMILES:   O1CC(NC(=O)C(N)C)C(O)C(N)C1O
InChI:   InChI=1/C8H17N3O4/c1-3(9)7(13)11-4-2-15-8(14)5(10)6(4)12/h3-6,8,12,14H,2,9-10H2,1H3,(H,11,13)/t3-,4+,5-,6+,8+/m1/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)=62.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: 0.75983  SlogP: -3.1448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138746  Sterimol/B1: 2.35456  Sterimol/B2: 3.45376  Sterimol/B3: 3.80121
  Sterimol/B4: 4.76549  Sterimol/L: 12.7625 
 
 Surface and Volume Properties
  Accessible surface: 418.67  Positive charged surface: 321.982  Negative charged surface: 96.6874  Volume: 198.375
  Hydrophobic surface: 155.403  Hydrophilic surface: 263.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03370611
PUBCHEM-ZINC05751105