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


PUBCHEM-ZINC02998099

 MMsINC code: MMs02977565
Type: Neutral
Formula: C26H18N2O5
SMILES:   O=C1N(C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)cccc3)c1ccc(c
c1)C(=O)C
InChI:   InChI=1/C26H18N2O5/c1-14(29)15-10-12-16(13-11-15)27-24(30)22-21-17-6-2-4-8-19(17)26(28(32)33,23(22)25(27)31)20-9-5-3-7-18(20)21/h2-13,21-23H,1H3/t21-,22-,23-,26-/m0/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)=231.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.439 g/mol  logS: -6.3197  SlogP: 3.9857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152425  Sterimol/B1: 4.23784  Sterimol/B2: 4.67552  Sterimol/B3: 5.37395
  Sterimol/B4: 6.03256  Sterimol/L: 17.6536 
 
 Surface and Volume Properties
  Accessible surface: 637.165  Positive charged surface: 308.25  Negative charged surface: 328.915  Volume: 384.5
  Hydrophobic surface: 497.31  Hydrophilic surface: 139.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.