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


ACROSORGANICS-ZINC02569671

 MMsINC code: MMs00014585
Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(C)(C)C)C(=O)CC(N)C
InChI:   InChI=1/C8H17NO2/c1-6(9)5-7(10)11-8(2,3)4/h6H,5,9H2,1-4H3/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)=29.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.88083  SlogP: 1.0654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122385  Sterimol/B1: 2.71839  Sterimol/B2: 3.35505  Sterimol/B3: 3.45321
  Sterimol/B4: 4.06095  Sterimol/L: 12.048 
 
 Surface and Volume Properties
  Accessible surface: 382.821  Positive charged surface: 283.829  Negative charged surface: 98.9917  Volume: 176.125
  Hydrophobic surface: 241.319  Hydrophilic surface: 141.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00014586
ACROSORGANICS-ZINC02569671