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


IBS-ZINC01508638

 MMsINC code: MMs01771173
Type: Neutral
Formula: C20H22N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c[nH]nc1-c1cc(CCC)c(OC)cc1O
InChI:   InChI=1/C20H22N2O5/c1-4-6-12-9-13(15(23)10-18(12)25-3)19-14(11-21-22-19)16-7-8-17(27-16)20(24)26-5-2/h7-11,23H,4-6H2,1-3H3,(H,21,22)

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)=83.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -5.95113  SlogP: 4.18007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46293  Sterimol/B1: 2.2064  Sterimol/B2: 4.73573  Sterimol/B3: 8.28127
  Sterimol/B4: 8.70434  Sterimol/L: 12.6817 
 
 Surface and Volume Properties
  Accessible surface: 669.687  Positive charged surface: 468.427  Negative charged surface: 201.26  Volume: 353.5
  Hydrophobic surface: 447.582  Hydrophilic surface: 222.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.