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


IBS-ZINC04026897

 MMsINC code: MMs01875124
Type: Neutral
Formula: C12H23NO5
SMILES:   OC(C(CO)(C)C)C(=O)NCCCCCC(O)=O
InChI:   InChI=1/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/t10-/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)=36.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -0.44641  SlogP: 0.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619872  Sterimol/B1: 2.78205  Sterimol/B2: 3.14134  Sterimol/B3: 4.88971
  Sterimol/B4: 4.98719  Sterimol/L: 17.0014 
 
 Surface and Volume Properties
  Accessible surface: 519.011  Positive charged surface: 370.413  Negative charged surface: 148.598  Volume: 254.75
  Hydrophobic surface: 277.491  Hydrophilic surface: 241.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01875125
IBS-ZINC04026897