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


PUBCHEM-ZINC04760564

 MMsINC code: MMs03167087
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C(C)C
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(8(12)13)10-6(11)4-9-3/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/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)=53.8937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.25664  SlogP: -0.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643148  Sterimol/B1: 2.34226  Sterimol/B2: 2.77054  Sterimol/B3: 3.13344
  Sterimol/B4: 6.36122  Sterimol/L: 12.4297 
 
 Surface and Volume Properties
  Accessible surface: 399.924  Positive charged surface: 307.93  Negative charged surface: 91.9937  Volume: 183.875
  Hydrophobic surface: 225.303  Hydrophilic surface: 174.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03167088
PUBCHEM-ZINC04760564