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


NCID-ZINC05766194

 MMsINC code: MMs02496760
Type: Ionized
Formula: C24H19O6-
SMILES:   o1c(ccc1\C=C(\C(OC)=O)/c1ccccc1)\C=C(/C(=O)[O-])\c1ccc(OC)cc
1
InChI:   InChI=1/C24H20O6/c1-28-18-10-8-17(9-11-18)21(23(25)26)14-19-12-13-20(30-19)15-22(24(27)29-2)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,25,26)/p-1/b21-14+,22-15+

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)=86.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -6.51795  SlogP: 3.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828764  Sterimol/B1: 2.42547  Sterimol/B2: 3.20226  Sterimol/B3: 4.90402
  Sterimol/B4: 8.45814  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 690.78  Positive charged surface: 438.836  Negative charged surface: 251.944  Volume: 386.125
  Hydrophobic surface: 564.998  Hydrophilic surface: 125.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02496759
NCID-ZINC05766194