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


ENAMINE-ZINC05254061

 MMsINC code: MMs01601765
Type: Neutral
Formula: C25H25NO5
SMILES:   O(CC)c1ccccc1NC(=O)C(OC(=O)c1ccc(cc1)COC)c1ccccc1
InChI:   InChI=1/C25H25NO5/c1-3-30-22-12-8-7-11-21(22)26-24(27)23(19-9-5-4-6-10-19)31-25(28)20-15-13-18(14-16-20)17-29-2/h4-16,23H,3,17H2,1-2H3,(H,26,27)/t23-/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)=125.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.02473  SlogP: 5.1304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097528  Sterimol/B1: 2.27665  Sterimol/B2: 5.43429  Sterimol/B3: 6.24769
  Sterimol/B4: 7.56851  Sterimol/L: 20.7311 
 
 Surface and Volume Properties
  Accessible surface: 760.796  Positive charged surface: 486.05  Negative charged surface: 274.746  Volume: 410
  Hydrophobic surface: 664.62  Hydrophilic surface: 96.176
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.