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


PUBCHEM-ZINC05857989

 MMsINC code: MMs03420796
Type: Neutral
Formula: C20H23NO4
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2OC(=O)C
InChI:   InChI=1/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14-,16-,19+,20+/m0/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)=141.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.67767  SlogP: 2.07187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142488  Sterimol/B1: 3.38352  Sterimol/B2: 3.44244  Sterimol/B3: 4.21161
  Sterimol/B4: 9.03686  Sterimol/L: 13.9214 
 
 Surface and Volume Properties
  Accessible surface: 560.342  Positive charged surface: 424.519  Negative charged surface: 135.823  Volume: 321.875
  Hydrophobic surface: 476.925  Hydrophilic surface: 83.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03420797
PUBCHEM-ZINC05857989