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


NCID-ZINC01594551

 MMsINC code: MMs02248876
Type: Neutral
Formula: C5H10BrNO
SMILES:   BrC(C(C)C)C(=O)N
InChI:   InChI=1/C5H10BrNO/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H2,7,8)/t4-/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)=17.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.045 g/mol  logS: -1.69338  SlogP: 1.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197798  Sterimol/B1: 2.07171  Sterimol/B2: 2.68605  Sterimol/B3: 3.45905
  Sterimol/B4: 6.31094  Sterimol/L: 9.29448 
 
 Surface and Volume Properties
  Accessible surface: 315.644  Positive charged surface: 163.82  Negative charged surface: 151.824  Volume: 137.75
  Hydrophobic surface: 109.101  Hydrophilic surface: 206.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.