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


AURORAFEINCHEMIE-ZINC04227977

 MMsINC code: MMs00468974
Type: Ionized
Formula: C10H13BrO4-2
SMILES:   BrCC1(C)C(CCC1C(=O)[O-])(C(=O)[O-])C
InChI:   InChI=1/C10H15BrO4/c1-9(8(14)15)4-3-6(7(12)13)10(9,2)5-11/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t6-,9+,10-/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)=64.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.114 g/mol  logS: -1.74186  SlogP: -0.6963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.523936  Sterimol/B1: 2.23001  Sterimol/B2: 3.76133  Sterimol/B3: 5.01514
  Sterimol/B4: 5.26745  Sterimol/L: 10.0343 
 
 Surface and Volume Properties
  Accessible surface: 389.507  Positive charged surface: 167.349  Negative charged surface: 222.158  Volume: 215.375
  Hydrophobic surface: 159.204  Hydrophilic surface: 230.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00468973
AURORAFEINCHEMIE-ZINC04227977