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


CHEMSTAR-ZINC04018279

 MMsINC code: MMs01088575
Type: Neutral
Formula: C22H26N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C22H26N2O7/c1-14(25)19(21(28)30-2)24-20(27)18(12-15-8-10-17(26)11-9-15)23-22(29)31-13-16-6-4-3-5-7-16/h3-11,14,18-19,25-26H,12-13H2,1-2H3,(H,23,29)(H,24,27)/t14-,18-,19+/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)=91.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.457 g/mol  logS: -3.78066  SlogP: 1.53467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952067  Sterimol/B1: 2.52213  Sterimol/B2: 4.3985  Sterimol/B3: 6.69032
  Sterimol/B4: 9.78984  Sterimol/L: 19.1426 
 
 Surface and Volume Properties
  Accessible surface: 747.914  Positive charged surface: 469.863  Negative charged surface: 278.051  Volume: 402.25
  Hydrophobic surface: 542.827  Hydrophilic surface: 205.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.