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


ENAMINE-ZINC03244516

 MMsINC code: MMs01326788
Type: Neutral
Formula: C28H28N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)C(NC(=O)c1ccccc1)C(
C)C
InChI:   InChI=1/C28H28N2O5/c1-18(2)24(30-26(32)21-13-8-5-9-14-21)28(34)35-25(20-11-6-4-7-12-20)27(33)29-23-16-10-15-22(17-23)19(3)31/h4-18,24-25H,1-3H3,(H,29,33)(H,30,32)/t24-,25-/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)=143.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.541 g/mol  logS: -6.74653  SlogP: 4.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651314  Sterimol/B1: 3.33302  Sterimol/B2: 4.19124  Sterimol/B3: 4.94344
  Sterimol/B4: 10.2875  Sterimol/L: 20.5492 
 
 Surface and Volume Properties
  Accessible surface: 805.337  Positive charged surface: 444.997  Negative charged surface: 360.341  Volume: 459.125
  Hydrophobic surface: 661.497  Hydrophilic surface: 143.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.