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


PUBCHEM-ZINC03870770

 MMsINC code: MMs03079878
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(O)CNC1CNC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-4(11)9-2-5-7(13)8(14)6(12)3-10-5/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)/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)=49.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.92137  SlogP: -2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102172  Sterimol/B1: 3.10243  Sterimol/B2: 3.14746  Sterimol/B3: 3.50933
  Sterimol/B4: 4.44692  Sterimol/L: 12.8796 
 
 Surface and Volume Properties
  Accessible surface: 400.437  Positive charged surface: 306.187  Negative charged surface: 94.2503  Volume: 187
  Hydrophobic surface: 212.093  Hydrophilic surface: 188.344
 
 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


MMs03079879
PUBCHEM-ZINC03870770