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


PUBCHEM-ZINC05308598

 MMsINC code: MMs03236367
Type: Neutral
Formula: C14H20O4
SMILES:   O(CCCCCC)c1ccc(cc1)C(O)C(O)=O
InChI:   InChI=1/C14H20O4/c1-2-3-4-5-10-18-12-8-6-11(7-9-12)13(15)14(16)17/h6-9,13,15H,2-5,10H2,1H3,(H,16,17)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=50.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -3.27676  SlogP: 2.8592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347494  Sterimol/B1: 3.33541  Sterimol/B2: 3.40978  Sterimol/B3: 3.79695
  Sterimol/B4: 4.62597  Sterimol/L: 17.4637 
 
 Surface and Volume Properties
  Accessible surface: 523.384  Positive charged surface: 350.343  Negative charged surface: 173.041  Volume: 254.5
  Hydrophobic surface: 360.918  Hydrophilic surface: 162.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03236368
PUBCHEM-ZINC05308598