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


IBS-ZINC02139946

 MMsINC code: MMs01794707
Type: Neutral
Formula: C20H21NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)c1ccccc1O)c2OC
InChI:   InChI=1/C20H21NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h3-6,9,14,22H,7-8,10-11H2,1-2H3/t14-/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)=136.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -3.0649  SlogP: 3.02697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345119  Sterimol/B1: 2.29949  Sterimol/B2: 4.89454  Sterimol/B3: 4.92445
  Sterimol/B4: 10.4931  Sterimol/L: 13.2303 
 
 Surface and Volume Properties
  Accessible surface: 576.579  Positive charged surface: 434.721  Negative charged surface: 141.858  Volume: 329.75
  Hydrophobic surface: 476.646  Hydrophilic surface: 99.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01794708
IBS-ZINC02139946