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


CHEMSTAR-ZINC04018281

 MMsINC code: MMs01088577
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)=93.4068 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: 0.0545342  Sterimol/B1: 2.31416  Sterimol/B2: 2.97498  Sterimol/B3: 4.52348
  Sterimol/B4: 11.2211  Sterimol/L: 19.5523 
 
 Surface and Volume Properties
  Accessible surface: 745.662  Positive charged surface: 483.048  Negative charged surface: 262.614  Volume: 402.25
  Hydrophobic surface: 542.895  Hydrophilic surface: 202.767
 
 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.