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


PUBCHEM-ZINC06385059

 MMsINC code: MMs03699326
Type: Neutral
Formula: C8H17NO4
SMILES:   OC1C(O)C(O)CN(CC)C1CO
InChI:   InChI=1/C8H17NO4/c1-2-9-3-6(11)8(13)7(12)5(9)4-10/h5-8,10-13H,2-4H2,1H3/t5-,6+,7-,8-/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)=66.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.227 g/mol  logS: 0.84568  SlogP: -2.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157257  Sterimol/B1: 2.68497  Sterimol/B2: 3.39086  Sterimol/B3: 3.40564
  Sterimol/B4: 5.92504  Sterimol/L: 10.6837 
 
 Surface and Volume Properties
  Accessible surface: 377.781  Positive charged surface: 301.102  Negative charged surface: 76.6794  Volume: 180.5
  Hydrophobic surface: 187.586  Hydrophilic surface: 190.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03699327
PUBCHEM-ZINC06385059