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


PUBCHEM-ZINC04552063

 MMsINC code: MMs03133203
Type: Neutral
Formula: C35H22N2O8
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)c1c2c(ccc1Cc1ccc3c(cccc3)c1OC(
=O)c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C35H22N2O8/c38-34(24-13-17-28(18-14-24)36(40)41)44-32-26(11-9-22-5-1-3-7-30(22)32)21-27-12-10-23-6-2-4-8-31(23)33(27)45-35(39)25-15-19-29(20-16-25)37(42)43/h1-20H,21H2

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)=223.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.567 g/mol  logS: -12.7521  SlogP: 7.83857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381304  Sterimol/B1: 2.2523  Sterimol/B2: 2.39985  Sterimol/B3: 10.0752
  Sterimol/B4: 12.7321  Sterimol/L: 18.9384 
 
 Surface and Volume Properties
  Accessible surface: 886.509  Positive charged surface: 368.088  Negative charged surface: 502.44  Volume: 531
  Hydrophobic surface: 680.372  Hydrophilic surface: 206.137
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.