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


CHEMBLOCK-ZINC04687099

 MMsINC code: MMs00569132
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(C)C3=O)(Cc2ccccc2)C(O)=O)c1O
InChI:   InChI=1/C22H22N2O6/c1-24-19(26)15-16(20(24)27)22(21(28)29,11-12-7-4-3-5-8-12)23-17(15)13-9-6-10-14(30-2)18(13)25/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/t15-,16-,17+,22+/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)=95.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -2.90355  SlogP: 1.43767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203226  Sterimol/B1: 2.22091  Sterimol/B2: 3.79784  Sterimol/B3: 5.47364
  Sterimol/B4: 10.4789  Sterimol/L: 14.8915 
 
 Surface and Volume Properties
  Accessible surface: 611.493  Positive charged surface: 400.431  Negative charged surface: 211.062  Volume: 369.125
  Hydrophobic surface: 455.374  Hydrophilic surface: 156.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00569133
CHEMBLOCK-ZINC04687099