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


IBS-ZINC02131929

 MMsINC code: MMs01793137
Type: Neutral
Formula: C23H23NO5
SMILES:   O\1c2c(ccc(O)c2CN2CCC(CC2)C)C(=O)/C/1=C/c1cc2OCOc2cc1
InChI:   InChI=1/C23H23NO5/c1-14-6-8-24(9-7-14)12-17-18(25)4-3-16-22(26)21(29-23(16)17)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11,14,25H,6-9,12-13H2,1H3/b21-11+

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)=109.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -5.28246  SlogP: 4.2354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514702  Sterimol/B1: 2.30489  Sterimol/B2: 2.35883  Sterimol/B3: 4.64903
  Sterimol/B4: 9.37867  Sterimol/L: 17.913 
 
 Surface and Volume Properties
  Accessible surface: 655.184  Positive charged surface: 462.014  Negative charged surface: 193.17  Volume: 367.875
  Hydrophobic surface: 504.385  Hydrophilic surface: 150.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01793140
IBS-ZINC02131929


MMs01793138
IBS-ZINC02131929


MMs01793139
IBS-ZINC02131929