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


PUBCHEM-ZINC01841869

 MMsINC code: MMs02821946
Type: Neutral
Formula: C13H16O5
SMILES:   O(C(OCCCCC)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C13H16O5/c1-2-3-6-9-17-13(16)18-11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

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)=40.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -3.33668  SlogP: 3.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031336  Sterimol/B1: 2.11826  Sterimol/B2: 3.53695  Sterimol/B3: 4.40174
  Sterimol/B4: 5.21328  Sterimol/L: 16.9783 
 
 Surface and Volume Properties
  Accessible surface: 506.561  Positive charged surface: 332.846  Negative charged surface: 173.715  Volume: 240.125
  Hydrophobic surface: 360.439  Hydrophilic surface: 146.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02821947
PUBCHEM-ZINC01841869