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


IBS-ZINC04039237

 MMsINC code: MMs01876553
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C21H22N2O5/c1-4-11-27-21(25)14-5-7-15(8-6-14)28-20-13(2)22-23-19(20)17-10-9-16(26-3)12-18(17)24/h5-10,12,24H,4,11H2,1-3H3,(H,22,23)

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)=112.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.91134  SlogP: 4.45842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136762  Sterimol/B1: 3.10772  Sterimol/B2: 6.29268  Sterimol/B3: 6.32604
  Sterimol/B4: 7.83013  Sterimol/L: 16.3707 
 
 Surface and Volume Properties
  Accessible surface: 671.798  Positive charged surface: 463.867  Negative charged surface: 207.931  Volume: 361.375
  Hydrophobic surface: 504.789  Hydrophilic surface: 167.009
 
 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.