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


PUBCHEM-ZINC05852235

 MMsINC code: MMs03417489
Type: Neutral
Formula: C12H23NO5
SMILES:   O1C(CO)C(O)C(N)C(O)C1OCCCCC=C
InChI:   InChI=1/C12H23NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h2,8-12,14-16H,1,3-7,13H2/t8-,9+,10+,11-,12-/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)=68.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -0.71117  SlogP: -0.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508282  Sterimol/B1: 2.76292  Sterimol/B2: 3.54499  Sterimol/B3: 4.94408
  Sterimol/B4: 5.45607  Sterimol/L: 16.0209 
 
 Surface and Volume Properties
  Accessible surface: 529.937  Positive charged surface: 403.041  Negative charged surface: 126.896  Volume: 253
  Hydrophobic surface: 296.304  Hydrophilic surface: 233.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03417490
PUBCHEM-ZINC05852235