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


IBS-ZINC02133812

 MMsINC code: MMs01793541
Type: Neutral
Formula: C23H31NO5
SMILES:   O(C)c1cc(OC)ccc1CCCC(NC(=O)Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C23H31NO5/c1-16(7-6-8-18-10-11-19(26-2)15-21(18)28-4)24-23(25)14-17-9-12-20(27-3)22(13-17)29-5/h9-13,15-16H,6-8,14H2,1-5H3,(H,24,25)/t16-/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)=110.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -4.35412  SlogP: 3.79104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953591  Sterimol/B1: 2.11398  Sterimol/B2: 4.3995  Sterimol/B3: 5.01735
  Sterimol/B4: 10.14  Sterimol/L: 18.4361 
 
 Surface and Volume Properties
  Accessible surface: 760.006  Positive charged surface: 606.276  Negative charged surface: 153.731  Volume: 409.25
  Hydrophobic surface: 680.695  Hydrophilic surface: 79.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.