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


CHEMBRIDGE-ZINC00095343

 MMsINC code: MMs00587544
Type: Neutral
Formula: C22H20O4
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C22H20O4/c1-4-5-15-10-20(23)26-22-13(2)21-18(11-17(15)22)19(12-25-21)14-6-8-16(24-3)9-7-14/h6-12H,4-5H2,1-3H3

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)=90.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.398 g/mol  logS: -8.2144  SlogP: 5.51932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068609  Sterimol/B1: 2.34006  Sterimol/B2: 2.50494  Sterimol/B3: 4.23227
  Sterimol/B4: 10.0228  Sterimol/L: 16.5448 
 
 Surface and Volume Properties
  Accessible surface: 612.715  Positive charged surface: 384.054  Negative charged surface: 223.245  Volume: 339.375
  Hydrophobic surface: 511.101  Hydrophilic surface: 101.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.