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


PUBCHEM-ZINC04097140

 MMsINC code: MMs03090299
Type: Neutral
Formula: C20H27N3O6
SMILES:   Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)CN
InChI:   InChI=1/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/t12-,20+/m1/s1

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)=92.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -1.59291  SlogP: 1.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485751  Sterimol/B1: 2.39396  Sterimol/B2: 2.49229  Sterimol/B3: 5.83322
  Sterimol/B4: 7.15749  Sterimol/L: 21.2953 
 
 Surface and Volume Properties
  Accessible surface: 704.939  Positive charged surface: 495.364  Negative charged surface: 209.575  Volume: 377.75
  Hydrophobic surface: 408.031  Hydrophilic surface: 296.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.