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


PUBCHEM-ZINC00057081

 MMsINC code: MMs02630773
Type: Neutral
Formula: C9H15NO4
SMILES:   O1CCC(NC(OC(C)(C)C)=O)C1=O
InChI:   InChI=1/C9H15NO4/c1-9(2,3)14-8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)/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)=32.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.58034  SlogP: 0.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101814  Sterimol/B1: 2.13077  Sterimol/B2: 2.66556  Sterimol/B3: 4.79229
  Sterimol/B4: 4.84476  Sterimol/L: 12.808 
 
 Surface and Volume Properties
  Accessible surface: 412.648  Positive charged surface: 282.792  Negative charged surface: 129.856  Volume: 191
  Hydrophobic surface: 252.637  Hydrophilic surface: 160.011
 
 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.