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


PUBCHEM-ZINC03122857

 MMsINC code: MMs02996989
Type: Neutral
Formula: C31H21O+
SMILES:   [o+]1c(cccc1-c1cc2Cc3c(-c2cc1)cccc3)-c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C31H21O/c1-3-8-26-20(6-1)16-24-18-22(12-14-28(24)26)30-10-5-11-31(32-30)23-13-15-29-25(19-23)17-21-7-2-4-9-27(21)29/h1-15,18-19H,16-17H2/q+1

Download   format file 
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)=160.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.508 g/mol  logS: -11.8427  SlogP: 8.03704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245216  Sterimol/B1: 2.3784  Sterimol/B2: 2.37995  Sterimol/B3: 2.57957
  Sterimol/B4: 10.3575  Sterimol/L: 20.8498 
 
 Surface and Volume Properties
  Accessible surface: 701.926  Positive charged surface: 361.314  Negative charged surface: 307.715  Volume: 414.25
  Hydrophobic surface: 684.695  Hydrophilic surface: 17.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.