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


AURORAFEINCHEMIE-ZINC04027392

 MMsINC code: MMs00462161
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C21H24N2O6/c1-28-20(26)18(13-24)22-19(25)17(12-15-8-4-2-5-9-15)23-21(27)29-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,25)(H,23,27)/t17-,18-/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)=82.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.8154  SlogP: 1.44057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571913  Sterimol/B1: 2.57063  Sterimol/B2: 4.88791  Sterimol/B3: 5.14329
  Sterimol/B4: 6.80001  Sterimol/L: 19.9596 
 
 Surface and Volume Properties
  Accessible surface: 694.032  Positive charged surface: 459.146  Negative charged surface: 234.886  Volume: 378.75
  Hydrophobic surface: 539.972  Hydrophilic surface: 154.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.