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


PUBCHEM-ZINC05132334

 MMsINC code: MMs03207308
Type: Ionized
Formula: C24H27O2-
SMILES:   O=C([O-])c1ccccc1\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H28O2/c1-16(14-18-8-6-7-9-19(18)22(25)26)17-10-11-20-21(15-17)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/p-1/b16-14-

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)=99.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.478 g/mol  logS: -8.75643  SlogP: 4.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278283  Sterimol/B1: 2.185  Sterimol/B2: 2.50335  Sterimol/B3: 6.90024
  Sterimol/B4: 7.84122  Sterimol/L: 13.5077 
 
 Surface and Volume Properties
  Accessible surface: 595.299  Positive charged surface: 374.708  Negative charged surface: 220.591  Volume: 371.125
  Hydrophobic surface: 465.445  Hydrophilic surface: 129.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03207307
PUBCHEM-ZINC05132334