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


PUBCHEM-ZINC06396550

 MMsINC code: MMs03706038
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)CC)C(C)C
InChI:   InChI=1/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m1/s1

Download   format file 
Drug Similarity  |  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)=24.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.69883  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172049  Sterimol/B1: 2.98383  Sterimol/B2: 3.49753  Sterimol/B3: 4.14383
  Sterimol/B4: 4.48048  Sterimol/L: 11.4523 
 
 Surface and Volume Properties
  Accessible surface: 372.381  Positive charged surface: 252.796  Negative charged surface: 119.585  Volume: 173.25
  Hydrophobic surface: 200.45  Hydrophilic surface: 171.931
 
 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


MMs03706039
PUBCHEM-ZINC06396550