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


PUBCHEM-ZINC05132029

 MMsINC code: MMs03206980
Type: Neutral
Formula: C8H14BrNO6
SMILES:   BrCC(=O)NC(C(O)C(O)C(O)CO)C=O
InChI:   InChI=1/C8H14BrNO6/c9-1-6(14)10-4(2-11)7(15)8(16)5(13)3-12/h2,4-5,7-8,12-13,15-16H,1,3H2,(H,10,14)/t4-,5+,7+,8+/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)=86.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.105 g/mol  logS: -0.07903  SlogP: -2.86  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112176  Sterimol/B1: 3.00667  Sterimol/B2: 3.56083  Sterimol/B3: 3.58366
  Sterimol/B4: 5.92081  Sterimol/L: 13.4742 
 
 Surface and Volume Properties
  Accessible surface: 450.571  Positive charged surface: 252.172  Negative charged surface: 198.399  Volume: 218
  Hydrophobic surface: 142.869  Hydrophilic surface: 307.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.