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


IBS-ZINC00507462

 MMsINC code: MMs01742842
Type: Neutral
Formula: C8H14O3
SMILES:   OC(=O)C(CC(=O)C)CCC
InChI:   InChI=1/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/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)=19.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.92114  SlogP: 1.4664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764949  Sterimol/B1: 2.68758  Sterimol/B2: 2.74257  Sterimol/B3: 3.04982
  Sterimol/B4: 5.02381  Sterimol/L: 12.0377 
 
 Surface and Volume Properties
  Accessible surface: 364.825  Positive charged surface: 257.907  Negative charged surface: 106.918  Volume: 160.375
  Hydrophobic surface: 243.392  Hydrophilic surface: 121.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01742843
IBS-ZINC00507462