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


PUBCHEM-ZINC06066979

 MMsINC code: MMs03519885
Type: Neutral
Formula: C10H15NO4
SMILES:   O1C2C(NC(=O)C2C)(C(O)C(C)C)C1=O
InChI:   InChI=1/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6-,7+,10+/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)=355.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -1.08086  SlogP: -0.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304129  Sterimol/B1: 2.27129  Sterimol/B2: 2.97074  Sterimol/B3: 4.08683
  Sterimol/B4: 6.51102  Sterimol/L: 10.17 
 
 Surface and Volume Properties
  Accessible surface: 364.461  Positive charged surface: 204.476  Negative charged surface: 143.028  Volume: 186
  Hydrophobic surface: 151.833  Hydrophilic surface: 212.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.