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


CHEMDIV-ZINC03624260

 MMsINC code: MMs00911688
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(C3=O)c2ccccc2)(CC)C(O)=O)c1O
InChI:   InChI=1/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)/t15-,16-,17+,22+/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)=117.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.42702  SlogP: 2.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131163  Sterimol/B1: 2.34725  Sterimol/B2: 3.88046  Sterimol/B3: 5.95993
  Sterimol/B4: 8.5436  Sterimol/L: 15.4746 
 
 Surface and Volume Properties
  Accessible surface: 628.765  Positive charged surface: 397.57  Negative charged surface: 231.195  Volume: 369.125
  Hydrophobic surface: 440.877  Hydrophilic surface: 187.888
 
 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


MMs00911689
CHEMDIV-ZINC03624260