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


PUBCHEM-ZINC01842636

 MMsINC code: MMs02822263
Type: Neutral
Formula: C12H14O5
SMILES:   O(CCCCC(O)=O)c1cccc(O)c1C=O
InChI:   InChI=1/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)

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)=43.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -1.36072  SlogP: 1.8384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157344  Sterimol/B1: 2.37087  Sterimol/B2: 2.43043  Sterimol/B3: 2.56322
  Sterimol/B4: 6.63896  Sterimol/L: 15.9787 
 
 Surface and Volume Properties
  Accessible surface: 465.052  Positive charged surface: 310.346  Negative charged surface: 154.706  Volume: 220.125
  Hydrophobic surface: 267.069  Hydrophilic surface: 197.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02822264
PUBCHEM-ZINC01842636