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


CHEMBRIDGE-ZINC02864205

 MMsINC code: MMs00728986
Type: Neutral
Formula: C12H10O4
SMILES:   o1c(ccc1C)C(=O)C(=O)c1oc(cc1)C
InChI:   InChI=1/C12H10O4/c1-7-3-5-9(15-7)11(13)12(14)10-6-4-8(2)16-10/h3-6H,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)=48.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -3.91896  SlogP: 2.55504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00845254  Sterimol/B1: 2.09964  Sterimol/B2: 2.51226  Sterimol/B3: 3.23817
  Sterimol/B4: 5.28525  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 440.687  Positive charged surface: 238.118  Negative charged surface: 202.568  Volume: 202.375
  Hydrophobic surface: 365.553  Hydrophilic surface: 75.134
 
 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.