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


PUBCHEM-ZINC04098567

 MMsINC code: MMs03091080
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(N2C(C1O)C(O)CC2)CO
InChI:   InChI=1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/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)=87.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.82228  SlogP: -2.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20287  Sterimol/B1: 2.34361  Sterimol/B2: 2.50468  Sterimol/B3: 3.97896
  Sterimol/B4: 6.00712  Sterimol/L: 10.1888 
 
 Surface and Volume Properties
  Accessible surface: 362.551  Positive charged surface: 287.605  Negative charged surface: 74.9462  Volume: 170.5
  Hydrophobic surface: 177.108  Hydrophilic surface: 185.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03091081
PUBCHEM-ZINC04098567