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


IBS-ZINC05219028

 MMsINC code: MMs01932477
Type: Neutral
Formula: C23H25NO5
SMILES:   O1C=C(Oc2cc(OC)ccc2)C(=O)c2c1c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H25NO5/c1-15-6-3-4-11-24(15)13-19-20(25)10-9-18-22(26)21(14-28-23(18)19)29-17-8-5-7-16(12-17)27-2/h5,7-10,12,14-15,25H,3-4,6,11,13H2,1-2H3/t15-/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)=112.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.94177  SlogP: 4.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856168  Sterimol/B1: 2.41387  Sterimol/B2: 4.36606  Sterimol/B3: 5.13385
  Sterimol/B4: 7.52054  Sterimol/L: 15.2175 
 
 Surface and Volume Properties
  Accessible surface: 661.215  Positive charged surface: 455.3  Negative charged surface: 205.916  Volume: 377.375
  Hydrophobic surface: 549.163  Hydrophilic surface: 112.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01932478
IBS-ZINC05219028