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


PUBCHEM-ZINC04202786

 MMsINC code: MMs03099049
Type: Neutral
Formula: C9H15NO4
SMILES:   O1CC(NC(OC(C)(C)C)=O)CC1=O
InChI:   InChI=1/C9H15NO4/c1-9(2,3)14-8(12)10-6-4-7(11)13-5-6/h6H,4-5H2,1-3H3,(H,10,12)/t6-/m0/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)=19.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.26049  SlogP: 0.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107118  Sterimol/B1: 2.14628  Sterimol/B2: 3.45229  Sterimol/B3: 3.52621
  Sterimol/B4: 4.70111  Sterimol/L: 13.2783 
 
 Surface and Volume Properties
  Accessible surface: 416.53  Positive charged surface: 279.846  Negative charged surface: 136.684  Volume: 190.25
  Hydrophobic surface: 243.39  Hydrophilic surface: 173.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.