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


CHEMSTAR-ZINC03123746

 MMsINC code: MMs01083560
Type: Neutral
Formula: C20H14O4
SMILES:   O(c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H14O4/c21-19(14-4-2-1-3-5-14)15-6-10-17(11-7-15)24-18-12-8-16(9-13-18)20(22)23/h1-13H,(H,22,23)

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)=109.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.328 g/mol  logS: -5.2098  SlogP: 4.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520033  Sterimol/B1: 2.49815  Sterimol/B2: 3.33919  Sterimol/B3: 3.55418
  Sterimol/B4: 8.2589  Sterimol/L: 16.3096 
 
 Surface and Volume Properties
  Accessible surface: 563.877  Positive charged surface: 292.212  Negative charged surface: 271.665  Volume: 298.5
  Hydrophobic surface: 433.67  Hydrophilic surface: 130.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01083561
CHEMSTAR-ZINC03123746