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


PUBCHEM-ZINC06714308

 MMsINC code: MMs03848022
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O5/c1-24(2)17-10-8-15(9-11-17)21(25-12-6-7-18(25)23(26)27)16-13-19(28-3)22(30-5)20(14-16)29-4/h8-11,13-14,18,21H,6-7,12H2,1-5H3,(H,26,27)/t18-,21-/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)=171.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -3.651  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297228  Sterimol/B1: 3.16444  Sterimol/B2: 4.14864  Sterimol/B3: 7.13045
  Sterimol/B4: 8.39888  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 673.026  Positive charged surface: 567.317  Negative charged surface: 105.709  Volume: 405.75
  Hydrophobic surface: 602.591  Hydrophilic surface: 70.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.