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


IBS-ZINC04729767

 MMsINC code: MMs01890094
Type: Neutral
Formula: C23H25NO5
SMILES:   O=C1C(C(OCC)=O)C(NC(C1C(OCC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO5/c1-3-28-22(26)17-19(15-11-7-5-8-12-15)24-20(16-13-9-6-10-14-16)18(21(17)25)23(27)29-4-2/h5-14,17-20,24H,3-4H2,1-2H3/t17-,18+,19-,20-/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)=93.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.35719  SlogP: 3.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249981  Sterimol/B1: 2.16032  Sterimol/B2: 4.52086  Sterimol/B3: 5.54866
  Sterimol/B4: 11.4024  Sterimol/L: 16.515 
 
 Surface and Volume Properties
  Accessible surface: 665.31  Positive charged surface: 446.564  Negative charged surface: 218.746  Volume: 377.75
  Hydrophobic surface: 553.132  Hydrophilic surface: 112.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.