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


IBS-ZINC04811738

 MMsINC code: MMs01895379
Type: Neutral
Formula: C23H16O5
SMILES:   O1C(=C\C(=C\c2oc(cc2)-c2cc(ccc2)C(O)=O)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H16O5/c1-14-5-7-15(8-6-14)21-13-18(23(26)28-21)12-19-9-10-20(27-19)16-3-2-4-17(11-16)22(24)25/h2-13H,1H3,(H,24,25)/b18-12+

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)=87.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.376 g/mol  logS: -7.68041  SlogP: 4.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267155  Sterimol/B1: 2.10568  Sterimol/B2: 2.51226  Sterimol/B3: 4.48933
  Sterimol/B4: 9.6413  Sterimol/L: 15.5422 
 
 Surface and Volume Properties
  Accessible surface: 611.502  Positive charged surface: 319.142  Negative charged surface: 292.361  Volume: 348.875
  Hydrophobic surface: 466.646  Hydrophilic surface: 144.856
 
 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


MMs01895380
IBS-ZINC04811738