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


IBS-ZINC05426883

 MMsINC code: MMs01946449
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C(OC1(C)C)=O
InChI:   InChI=1/C21H20N2O6/c1-20(2)28-18(24)21(19(25)29-20)12-14-11-15(23(26)27)9-10-16(14)22(3)17(21)13-7-5-4-6-8-13/h4-11,17H,12H2,1-3H3/t17-/m1/s1

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)=134.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -5.36089  SlogP: 3.24637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128103  Sterimol/B1: 2.67612  Sterimol/B2: 3.84988  Sterimol/B3: 5.10714
  Sterimol/B4: 6.09048  Sterimol/L: 15.2518 
 
 Surface and Volume Properties
  Accessible surface: 565.512  Positive charged surface: 302.602  Negative charged surface: 262.909  Volume: 346.875
  Hydrophobic surface: 387.103  Hydrophilic surface: 178.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.