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


CHEMBRIDGE-ZINC01858035

 MMsINC code: MMs00699210
Type: Neutral
Formula: C29H22N2O8
SMILES:   O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(C)(C)c1ccc(OC(=O)c
2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C29H22N2O8/c1-29(2,21-9-13-25(14-10-21)38-27(32)19-5-3-7-23(17-19)30(34)35)22-11-15-26(16-12-22)39-28(33)20-6-4-8-24(18-20)31(36)37/h3-18H,1-2H3

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)=198.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.501 g/mol  logS: -10.3403  SlogP: 6.2673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256713  Sterimol/B1: 2.2434  Sterimol/B2: 2.34055  Sterimol/B3: 5.00148
  Sterimol/B4: 8.9289  Sterimol/L: 27.0929 
 
 Surface and Volume Properties
  Accessible surface: 825.121  Positive charged surface: 376.592  Negative charged surface: 448.528  Volume: 470.25
  Hydrophobic surface: 569.671  Hydrophilic surface: 255.45
 
 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.