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


CHEMDIV-ZINC02621729

 MMsINC code: MMs00883694
Type: Neutral
Formula: C22H21NO5
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C22H21NO5/c1-27-19-10-6-15(7-11-19)20-12-8-17(9-13-21(24)25)23(20)18-5-3-4-16(14-18)22(26)28-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,24,25)

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)=103.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -4.43897  SlogP: 3.95667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140617  Sterimol/B1: 4.05707  Sterimol/B2: 4.54062  Sterimol/B3: 5.12847
  Sterimol/B4: 8.4468  Sterimol/L: 16.8543 
 
 Surface and Volume Properties
  Accessible surface: 656.13  Positive charged surface: 435.578  Negative charged surface: 220.552  Volume: 361.625
  Hydrophobic surface: 503.083  Hydrophilic surface: 153.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00883695
CHEMDIV-ZINC02621729