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


ALFAAESAR-ZINC03865059

 MMsINC code: MMs00024346
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/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)=22.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.32573  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204739  Sterimol/B1: 2.03255  Sterimol/B2: 3.27651  Sterimol/B3: 4.82504
  Sterimol/B4: 6.18967  Sterimol/L: 10.7062 
 
 Surface and Volume Properties
  Accessible surface: 385.893  Positive charged surface: 247.952  Negative charged surface: 137.941  Volume: 173.625
  Hydrophobic surface: 216.576  Hydrophilic surface: 169.317
 
 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


MMs00024347
ALFAAESAR-ZINC03865059