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


PUBCHEM-ZINC06620781

 MMsINC code: MMs03823457
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(CCCC)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccccc1
InChI:   InChI=1/C24H27NO5/c1-3-4-14-30-19-12-8-11-18(16-19)22(26)20-21(17-9-6-5-7-10-17)25(13-15-29-2)24(28)23(20)27/h5-12,16,21,27H,3-4,13-15H2,1-2H3/t21-/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)=90.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.09982  SlogP: 4.1857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08277  Sterimol/B1: 3.81299  Sterimol/B2: 5.71546  Sterimol/B3: 6.27919
  Sterimol/B4: 6.91878  Sterimol/L: 18.8488 
 
 Surface and Volume Properties
  Accessible surface: 728.977  Positive charged surface: 496.344  Negative charged surface: 232.633  Volume: 403.125
  Hydrophobic surface: 595.968  Hydrophilic surface: 133.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs03823456
PUBCHEM-ZINC06620781