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


IBS-ZINC00507461

 MMsINC code: MMs01742840
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-/m0/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)=19.7446 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: 0.0764894  Sterimol/B1: 2.68733  Sterimol/B2: 2.74262  Sterimol/B3: 3.04876
  Sterimol/B4: 5.02385  Sterimol/L: 12.038 
 
 Surface and Volume Properties
  Accessible surface: 364.711  Positive charged surface: 256.375  Negative charged surface: 108.337  Volume: 160.375
  Hydrophobic surface: 244.718  Hydrophilic surface: 119.993
 
 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


MMs01742841
IBS-ZINC00507461