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


IBS-ZINC01280683

 MMsINC code: MMs01765936
Type: Neutral
Formula: C20H21NO6
SMILES:   o1c(ccc1C(OCC)=O)-c1c(noc1C)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C20H21NO6/c1-5-12-9-13(14(22)10-17(12)24-4)19-18(11(3)27-21-19)15-7-8-16(26-15)20(23)25-6-2/h7-10,22H,5-6H2,1-4H3

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)=94.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -5.95961  SlogP: 4.36329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307889  Sterimol/B1: 2.48425  Sterimol/B2: 6.63532  Sterimol/B3: 6.65505
  Sterimol/B4: 7.62374  Sterimol/L: 13.2714 
 
 Surface and Volume Properties
  Accessible surface: 661.031  Positive charged surface: 432.237  Negative charged surface: 228.794  Volume: 350.75
  Hydrophobic surface: 492.235  Hydrophilic surface: 168.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.