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


ASINEX-ZINC02068306

 MMsINC code: MMs00262852
Type: Neutral
Formula: C20H14BrNO4
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(CC(O)=O)C3=O
InChI:   InChI=1/C20H14BrNO4/c21-20-12-7-3-1-5-10(12)15(11-6-2-4-8-13(11)20)16-17(20)19(26)22(18(16)25)9-14(23)24/h1-8,15-17H,9H2,(H,23,24)/t15-,16-,17-,20-/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)=128.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.239 g/mol  logS: -4.51223  SlogP: 2.7813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241273  Sterimol/B1: 2.42564  Sterimol/B2: 3.41756  Sterimol/B3: 6.08366
  Sterimol/B4: 8.24172  Sterimol/L: 13.9359 
 
 Surface and Volume Properties
  Accessible surface: 551.097  Positive charged surface: 265.677  Negative charged surface: 285.42  Volume: 321.375
  Hydrophobic surface: 328.711  Hydrophilic surface: 222.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00262853
ASINEX-ZINC02068306