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


ASINEX-ZINC00803198

 MMsINC code: MMs00171285
Type: Neutral
Formula: C26H21NO4
SMILES:   O1C2C=CC13C(C2C(OCc1ccccc1)=O)C(=O)N(C3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H21NO4/c28-24-23-22(25(29)30-15-17-7-2-1-3-8-17)21-13-14-26(23,31-21)16-27(24)20-12-6-10-18-9-4-5-11-19(18)20/h1-14,21-23H,15-16H2/t21-,22+,23+,26-/m1/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)=131.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -6.14287  SlogP: 4.136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082764  Sterimol/B1: 3.55085  Sterimol/B2: 3.83539  Sterimol/B3: 4.85438
  Sterimol/B4: 5.4136  Sterimol/L: 20.1385 
 
 Surface and Volume Properties
  Accessible surface: 681.4  Positive charged surface: 378.375  Negative charged surface: 294.136  Volume: 392
  Hydrophobic surface: 571.304  Hydrophilic surface: 110.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.