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


PUBCHEM-ZINC05973014

 MMsINC code: MMs03468513
Type: Neutral
Formula: C14H24O4
SMILES:   OC1CCC(CC1C(O)=O)C(=O)CCCCCC
InChI:   InChI=1/C14H24O4/c1-2-3-4-5-6-12(15)10-7-8-13(16)11(9-10)14(17)18/h10-11,13,16H,2-9H2,1H3,(H,17,18)/t10-,11+,13+/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)=30.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.342 g/mol  logS: -2.25231  SlogP: 2.3877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092895  Sterimol/B1: 3.11017  Sterimol/B2: 4.1905  Sterimol/B3: 4.77709
  Sterimol/B4: 4.99968  Sterimol/L: 15.2038 
 
 Surface and Volume Properties
  Accessible surface: 512.28  Positive charged surface: 388.04  Negative charged surface: 124.24  Volume: 259.5
  Hydrophobic surface: 343.406  Hydrophilic surface: 168.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03468514
PUBCHEM-ZINC05973014