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


NCID-ZINC04683170

 MMsINC code: MMs02392824
Type: Neutral
Formula: C8H13NO6
SMILES:   O1COC2C(OCOC2CO)C1C(=O)N
InChI:   InChI=1/C8H13NO6/c9-8(11)7-6-5(13-3-15-7)4(1-10)12-2-14-6/h4-7,10H,1-3H2,(H2,9,11)/t4-,5-,6-,7-/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)=45.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.0542  SlogP: -2.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888542  Sterimol/B1: 2.4324  Sterimol/B2: 2.7936  Sterimol/B3: 2.85717
  Sterimol/B4: 7.37368  Sterimol/L: 12.0923 
 
 Surface and Volume Properties
  Accessible surface: 391.785  Positive charged surface: 304.671  Negative charged surface: 87.1143  Volume: 182.125
  Hydrophobic surface: 167.438  Hydrophilic surface: 224.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.