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


NCID-ZINC01699067

 MMsINC code: MMs02329271
Type: Neutral
Formula: C8H14BrNO3
SMILES:   BrC(C(=O)NC(CCC)C(O)=O)C
InChI:   InChI=1/C8H14BrNO3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/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)=25.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.108 g/mol  logS: -2.22389  SlogP: 1.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814213  Sterimol/B1: 2.59916  Sterimol/B2: 3.35034  Sterimol/B3: 3.46578
  Sterimol/B4: 6.90018  Sterimol/L: 12.1876 
 
 Surface and Volume Properties
  Accessible surface: 427.551  Positive charged surface: 235.339  Negative charged surface: 192.212  Volume: 203
  Hydrophobic surface: 188.304  Hydrophilic surface: 239.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02329272
NCID-ZINC01699067