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


NCID-ZINC05663860

 MMsINC code: MMs02484689
Type: Neutral
Formula: C24H21NO9
SMILES:   O(CCN(CCOC(OC=C)=O)C(OC=C)=O)c1c2c(C(=O)c3c(cccc3)C2=O)c(O)c
c1
InChI:   InChI=1/C24H21NO9/c1-3-31-23(29)25(12-14-34-24(30)32-4-2)11-13-33-18-10-9-17(26)19-20(18)22(28)16-8-6-5-7-15(16)21(19)27/h3-10,26H,1-2,11-14H2

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)=129.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.43 g/mol  logS: -4.54472  SlogP: 3.4252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357257  Sterimol/B1: 2.35081  Sterimol/B2: 3.45061  Sterimol/B3: 4.92341
  Sterimol/B4: 8.97839  Sterimol/L: 19.2307 
 
 Surface and Volume Properties
  Accessible surface: 731.028  Positive charged surface: 441.457  Negative charged surface: 289.571  Volume: 416.75
  Hydrophobic surface: 503.672  Hydrophilic surface: 227.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.