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


ASINEX-ZINC01060764

 MMsINC code: MMs00228316
Type: Neutral
Formula: C26H21NO4
SMILES:   O(C)c1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)cc1
InChI:   InChI=1/C26H21NO4/c1-31-16-12-10-15(11-13-16)27-24(29)22-21-17-6-2-4-8-19(17)26(14-28,23(22)25(27)30)20-9-5-3-7-18(20)21/h2-13,21-23,28H,14H2,1H3/t21-,22-,23-,26+/m0/s1

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)=216.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -4.90515  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182011  Sterimol/B1: 3.73581  Sterimol/B2: 4.54385  Sterimol/B3: 5.191
  Sterimol/B4: 6.5186  Sterimol/L: 17.4329 
 
 Surface and Volume Properties
  Accessible surface: 632.402  Positive charged surface: 386.705  Negative charged surface: 245.697  Volume: 378.625
  Hydrophobic surface: 533.41  Hydrophilic surface: 98.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.