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


ASINEX-ZINC00369104

 MMsINC code: MMs00125305
Type: Neutral
Formula: C12H16BrNO4
SMILES:   Brc1ccc(NC2OC(C)C(O)C(O)C2O)cc1
InChI:   InChI=1/C12H16BrNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9+,10-,11-,12+/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)=95.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.167 g/mol  logS: -2.16353  SlogP: 0.6885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877903  Sterimol/B1: 2.13923  Sterimol/B2: 3.32808  Sterimol/B3: 3.46067
  Sterimol/B4: 6.31787  Sterimol/L: 14.546 
 
 Surface and Volume Properties
  Accessible surface: 479.528  Positive charged surface: 254.918  Negative charged surface: 224.611  Volume: 253
  Hydrophobic surface: 317.414  Hydrophilic surface: 162.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.