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


NCID-ZINC05125111

 MMsINC code: MMs02444225
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC1C(O)C(N)CC(N)C1O
InChI:   InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-/m1/s1

Download   format file 
Drug Similarity  |  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)=52.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 1.28375  SlogP: -2.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321978  Sterimol/B1: 2.47164  Sterimol/B2: 3.35033  Sterimol/B3: 3.59972
  Sterimol/B4: 4.65956  Sterimol/L: 9.32479 
 
 Surface and Volume Properties
  Accessible surface: 326.236  Positive charged surface: 253.169  Negative charged surface: 73.0673  Volume: 148.625
  Hydrophobic surface: 104.341  Hydrophilic surface: 221.895
 
 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


MMs02444226
NCID-ZINC05125111