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


ASINEX-ZINC00193245

 MMsINC code: MMs00089257
Type: Ionized
Formula: C21H16NO4-
SMILES:   O=C1N(CC)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)[O-]
InChI:   InChI=1/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/p-1/t15-,16-,17-,21-/m0/s1

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)=115.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.362 g/mol  logS: -3.81695  SlogP: 0.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332682  Sterimol/B1: 3.99842  Sterimol/B2: 5.20455  Sterimol/B3: 5.37978
  Sterimol/B4: 5.95379  Sterimol/L: 13.1093 
 
 Surface and Volume Properties
  Accessible surface: 540.178  Positive charged surface: 285.981  Negative charged surface: 254.197  Volume: 318.125
  Hydrophobic surface: 400.26  Hydrophilic surface: 139.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00089256
ASINEX-ZINC00193245