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


ENAMINE-ZINC03479029

 MMsINC code: MMs01465100
Type: Neutral
Formula: C25H23NO5
SMILES:   O(CC(OCC(=O)NC(C)c1ccccc1)=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H23NO5/c1-18(19-8-4-2-5-9-19)26-23(27)16-31-24(28)17-30-22-14-12-21(13-15-22)25(29)20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3,(H,26,27)/t18-/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)=128.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.18392  SlogP: 3.8125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182587  Sterimol/B1: 1.969  Sterimol/B2: 3.29433  Sterimol/B3: 5.11685
  Sterimol/B4: 5.3835  Sterimol/L: 25.4556 
 
 Surface and Volume Properties
  Accessible surface: 755.428  Positive charged surface: 428.141  Negative charged surface: 327.287  Volume: 399.875
  Hydrophobic surface: 605.962  Hydrophilic surface: 149.466
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.