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


PUBCHEM-ZINC04762221

 MMsINC code: MMs03167639
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)C(C)C
InChI:   InChI=1/C23H28N2O5/c1-16(2)20(22(27)29-14-18-10-6-4-7-11-18)25-21(26)17(3)24-23(28)30-15-19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3,(H,24,28)(H,25,26)/t17-,20+/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)=73.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.01443  SlogP: 3.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456899  Sterimol/B1: 2.18992  Sterimol/B2: 3.88589  Sterimol/B3: 4.58185
  Sterimol/B4: 7.83396  Sterimol/L: 23.2199 
 
 Surface and Volume Properties
  Accessible surface: 750.817  Positive charged surface: 456.189  Negative charged surface: 294.628  Volume: 407
  Hydrophobic surface: 575.435  Hydrophilic surface: 175.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.