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


NCID-ZINC01576132

 MMsINC code: MMs02234746
Type: Neutral
Formula: C20H22N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C20H22N2O6/c23-12-17(19(25)26)21-18(24)16(11-14-7-3-1-4-8-14)22-20(27)28-13-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,21,24)(H,22,27)(H,25,26)/t16-,17+/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)=74.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -3.40307  SlogP: 1.35217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726785  Sterimol/B1: 2.26489  Sterimol/B2: 3.3965  Sterimol/B3: 3.94497
  Sterimol/B4: 9.22769  Sterimol/L: 18.3715 
 
 Surface and Volume Properties
  Accessible surface: 654.479  Positive charged surface: 400.063  Negative charged surface: 254.417  Volume: 358.125
  Hydrophobic surface: 444.497  Hydrophilic surface: 209.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02234747
NCID-ZINC01576132