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


PUBCHEM-ZINC02043620

 MMsINC code: MMs02864115
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(CC)C)C(=O)CCC(O)=O
InChI:   InChI=1/C8H14O4/c1-3-6(2)12-8(11)5-4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/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)=-1.53368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.61458  SlogP: 1.1929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684474  Sterimol/B1: 2.11843  Sterimol/B2: 2.77877  Sterimol/B3: 3.25179
  Sterimol/B4: 5.89795  Sterimol/L: 12.9803 
 
 Surface and Volume Properties
  Accessible surface: 392.89  Positive charged surface: 266.156  Negative charged surface: 126.734  Volume: 173.625
  Hydrophobic surface: 223.885  Hydrophilic surface: 169.005
 
 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


MMs02864116
PUBCHEM-ZINC02043620