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


PUBCHEM-ZINC05856415

 MMsINC code: MMs03419892
Type: Neutral
Formula: C9H10O5
SMILES:   O1C=CC(=O)C(OC(OCC)=O)=C1C
InChI:   InChI=1/C9H10O5/c1-3-12-9(11)14-8-6(2)13-5-4-7(8)10/h4-5H,3H2,1-2H3

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)=35.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -2.04932  SlogP: 1.504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410538  Sterimol/B1: 2.46364  Sterimol/B2: 3.05391  Sterimol/B3: 4.24527
  Sterimol/B4: 4.31947  Sterimol/L: 13.2598 
 
 Surface and Volume Properties
  Accessible surface: 403.497  Positive charged surface: 227.572  Negative charged surface: 175.925  Volume: 176.75
  Hydrophobic surface: 299.762  Hydrophilic surface: 103.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.