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


NCID-ZINC04534293

 MMsINC code: MMs02390211
Type: Neutral
Formula: C8H14BrNO6
SMILES:   BrCC(=O)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C8H14BrNO6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5+,6+,7+,8-/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)=75.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.105 g/mol  logS: -0.21869  SlogP: -2.7026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139433  Sterimol/B1: 2.85373  Sterimol/B2: 3.31333  Sterimol/B3: 3.50418
  Sterimol/B4: 6.98417  Sterimol/L: 12.4956 
 
 Surface and Volume Properties
  Accessible surface: 458.738  Positive charged surface: 285.613  Negative charged surface: 173.124  Volume: 216.75
  Hydrophobic surface: 156.674  Hydrophilic surface: 302.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.