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


PUBCHEM-ZINC05907410

 MMsINC code: MMs03439262
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C/c1ccccc1)\C(=O)NCCC(O)=O
InChI:   InChI=1/C22H22N2O5/c1-29-18-10-7-17(8-11-18)15-19(22(28)23-14-13-21(26)27)24-20(25)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/b12-9-,19-15-

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)=136.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.47681  SlogP: 2.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979995  Sterimol/B1: 3.90333  Sterimol/B2: 4.50606  Sterimol/B3: 4.76086
  Sterimol/B4: 9.44333  Sterimol/L: 17.7455 
 
 Surface and Volume Properties
  Accessible surface: 689.542  Positive charged surface: 438.513  Negative charged surface: 251.029  Volume: 373.125
  Hydrophobic surface: 523.104  Hydrophilic surface: 166.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03439263
PUBCHEM-ZINC05907410