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


PUBCHEM-ZINC05498852

 MMsINC code: MMs03287605
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C20H24N2O5/c1-20(2,3)27-19(25)22-17(18(23)24)11-15-9-10-16(12-21-15)26-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/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)=82.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.35983  SlogP: 3.44737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057368  Sterimol/B1: 2.54657  Sterimol/B2: 3.33238  Sterimol/B3: 4.54113
  Sterimol/B4: 8.74187  Sterimol/L: 17.2151 
 
 Surface and Volume Properties
  Accessible surface: 676.965  Positive charged surface: 421.752  Negative charged surface: 255.213  Volume: 360.375
  Hydrophobic surface: 494.2  Hydrophilic surface: 182.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03287606
PUBCHEM-ZINC05498852