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


CHEMBRIDGE-ZINC00187416

 MMsINC code: MMs00594101
Type: Neutral
Formula: C12H10O4
SMILES:   O=C1c2c(cccc2)C(=O)C1C(OCC)=O
InChI:   InChI=1/C12H10O4/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6,9H,2H2,1H3

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)=24.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.6354  SlogP: 1.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554396  Sterimol/B1: 2.8918  Sterimol/B2: 3.41899  Sterimol/B3: 3.72767
  Sterimol/B4: 5.2304  Sterimol/L: 13.8071 
 
 Surface and Volume Properties
  Accessible surface: 422.321  Positive charged surface: 239.76  Negative charged surface: 182.561  Volume: 197.25
  Hydrophobic surface: 292.996  Hydrophilic surface: 129.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00594102
CHEMBRIDGE-ZINC00187416