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


NCID-ZINC04974287

 MMsINC code: MMs02422277
Type: Neutral
Formula: C24H27NO7
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCCC)=O)C)C(C(OCCCC)=O)=C(O)C(=O)C=2C
InChI:   InChI=1/C24H27NO7/c1-5-7-11-30-23(28)15-10-9-13(3)21-17(15)25-18-16(24(29)31-12-8-6-2)20(27)19(26)14(4)22(18)32-21/h9-10,27H,5-8,11-12H2,1-4H3

Download   format file 
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)=106.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.48 g/mol  logS: -6.65672  SlogP: 4.42892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152646  Sterimol/B1: 2.38674  Sterimol/B2: 2.50533  Sterimol/B3: 4.71909
  Sterimol/B4: 7.87072  Sterimol/L: 18.2749 
 
 Surface and Volume Properties
  Accessible surface: 677.162  Positive charged surface: 481.364  Negative charged surface: 195.798  Volume: 415.5
  Hydrophobic surface: 508.444  Hydrophilic surface: 168.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.