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


CHEMDIV-ZINC00196344

 MMsINC code: MMs00837935
Type: Neutral
Formula: C12H10O5
SMILES:   O1c2c(cc(OCC(O)=O)cc2)C(=CC1=O)C
InChI:   InChI=1/C12H10O5/c1-7-4-12(15)17-10-3-2-8(5-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)

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)=61.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -3.14762  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110729  Sterimol/B1: 1.969  Sterimol/B2: 2.37745  Sterimol/B3: 2.37955
  Sterimol/B4: 6.9058  Sterimol/L: 14.4242 
 
 Surface and Volume Properties
  Accessible surface: 431.036  Positive charged surface: 236.779  Negative charged surface: 194.257  Volume: 206.375
  Hydrophobic surface: 253.848  Hydrophilic surface: 177.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00837936
CHEMDIV-ZINC00196344