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


AURORAFEINCHEMIE-ZINC04027332

 MMsINC code: MMs00462132
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H28N2O5/c1-16(2)20(25-23(28)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)29-3)14-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,28)/t19-,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)=86.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.74869  SlogP: 3.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045584  Sterimol/B1: 3.10199  Sterimol/B2: 3.26959  Sterimol/B3: 3.83782
  Sterimol/B4: 9.82277  Sterimol/L: 18.942 
 
 Surface and Volume Properties
  Accessible surface: 710.892  Positive charged surface: 463.466  Negative charged surface: 247.425  Volume: 405
  Hydrophobic surface: 577.276  Hydrophilic surface: 133.616
 
 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.