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


PUBCHEM-ZINC02562477

 MMsINC code: MMs02901567
Type: Neutral
Formula: C9H17NO5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)CO
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(14)10-6(5-11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/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)=14.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.49678  SlogP: 0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10849  Sterimol/B1: 2.21867  Sterimol/B2: 3.76717  Sterimol/B3: 4.58644
  Sterimol/B4: 5.66318  Sterimol/L: 12.1627 
 
 Surface and Volume Properties
  Accessible surface: 441.83  Positive charged surface: 309.716  Negative charged surface: 132.114  Volume: 205.375
  Hydrophobic surface: 217.567  Hydrophilic surface: 224.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02901568
PUBCHEM-ZINC02562477