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


TYGER-ZINC02580812

 MMsINC code: MMs03950374
Type: Neutral
Formula: C9H16BrNO4
SMILES:   BrCCC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C9H16BrNO4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/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)=22.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.134 g/mol  logS: -2.1127  SlogP: 1.7493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103047  Sterimol/B1: 2.13321  Sterimol/B2: 4.24113  Sterimol/B3: 4.7114
  Sterimol/B4: 5.58396  Sterimol/L: 13.128 
 
 Surface and Volume Properties
  Accessible surface: 472.576  Positive charged surface: 260.477  Negative charged surface: 212.099  Volume: 224.625
  Hydrophobic surface: 201.977  Hydrophilic surface: 270.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03950375
TYGER-ZINC02580812