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


NCID-ZINC01747207

 MMsINC code: MMs02361095
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)=56.5863 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: 0.280212  Sterimol/B1: 2.11235  Sterimol/B2: 3.18879  Sterimol/B3: 4.38743
  Sterimol/B4: 5.88242  Sterimol/L: 10.8941 
 
 Surface and Volume Properties
  Accessible surface: 382.004  Positive charged surface: 298.355  Negative charged surface: 83.6488  Volume: 182.5
  Hydrophobic surface: 157.941  Hydrophilic surface: 224.063
 
 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.