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


ENAMINE-ZINC04827577

 MMsINC code: MMs01553861
Type: Neutral
Formula: C24H27NO5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C24H27NO5/c1-16-5-3-4-6-22(16)25-23(27)15-29-24(28)20-9-7-18(8-10-20)19-11-13-21(14-12-19)30-17(2)26/h7-14,16,22H,3-6,15H2,1-2H3,(H,25,27)/t16-,22+/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)=105.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -6.39199  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272738  Sterimol/B1: 2.29856  Sterimol/B2: 4.45303  Sterimol/B3: 4.68248
  Sterimol/B4: 6.36122  Sterimol/L: 23.4906 
 
 Surface and Volume Properties
  Accessible surface: 727.312  Positive charged surface: 444.634  Negative charged surface: 272.394  Volume: 401.125
  Hydrophobic surface: 594.672  Hydrophilic surface: 132.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.