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


ACROSORGANICS-ZINC02575479

 MMsINC code: MMs00014744
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)N(CC(O)=O)C
InChI:   InChI=1/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)

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)=24.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.71141  SlogP: 0.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155841  Sterimol/B1: 2.06661  Sterimol/B2: 3.03814  Sterimol/B3: 4.66193
  Sterimol/B4: 4.80216  Sterimol/L: 11.8563 
 
 Surface and Volume Properties
  Accessible surface: 399.306  Positive charged surface: 290.142  Negative charged surface: 109.164  Volume: 183.875
  Hydrophobic surface: 233.333  Hydrophilic surface: 165.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00014745
ACROSORGANICS-ZINC02575479