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


PUBCHEM-ZINC06547633

 MMsINC code: MMs03790815
Type: Neutral
Formula: C26H22N2O6
SMILES:   Oc1cc(O)ccc1\C=N/c1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(OCC)=O
InChI:   InChI=1/C26H22N2O6/c1-2-34-26(33)22(28-24(31)20-5-3-4-6-21(20)25(28)32)13-16-7-10-18(11-8-16)27-15-17-9-12-19(29)14-23(17)30/h3-12,14-15,22,29-30H,2,13H2,1H3/b27-15-/t22-/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)=128.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.47 g/mol  logS: -5.70032  SlogP: 3.61877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171285  Sterimol/B1: 2.12448  Sterimol/B2: 4.938  Sterimol/B3: 5.05397
  Sterimol/B4: 11.8387  Sterimol/L: 17.0012 
 
 Surface and Volume Properties
  Accessible surface: 724.434  Positive charged surface: 442.253  Negative charged surface: 282.181  Volume: 420
  Hydrophobic surface: 491.33  Hydrophilic surface: 233.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.