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


CHEMDIV-ZINC04320898

 MMsINC code: MMs00934132
Type: Neutral
Formula: C8H15NO4
SMILES:   O(CC(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H15NO4/c1-5(2)4-13-8(12)9-6(3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/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)=1.97743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.89373  SlogP: 0.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835086  Sterimol/B1: 2.4657  Sterimol/B2: 2.76355  Sterimol/B3: 3.95398
  Sterimol/B4: 4.06827  Sterimol/L: 13.9636 
 
 Surface and Volume Properties
  Accessible surface: 417.5  Positive charged surface: 287.55  Negative charged surface: 129.95  Volume: 182
  Hydrophobic surface: 212.268  Hydrophilic surface: 205.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00934133
CHEMDIV-ZINC04320898