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


PUBCHEM-ZINC05793839

 MMsINC code: MMs03388803
Type: Neutral
Formula: C8H16BrNO
SMILES:   BrCCC(=O)NC(CCC)C
InChI:   InChI=1/C8H16BrNO/c1-3-4-7(2)10-8(11)5-6-9/h7H,3-6H2,1-2H3,(H,10,11)/t7-/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)=-0.277496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.126 g/mol  logS: -2.10997  SlogP: 2.0762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088604  Sterimol/B1: 2.49697  Sterimol/B2: 2.93239  Sterimol/B3: 2.99321
  Sterimol/B4: 6.03223  Sterimol/L: 13.3985 
 
 Surface and Volume Properties
  Accessible surface: 420.865  Positive charged surface: 254.159  Negative charged surface: 166.706  Volume: 193.375
  Hydrophobic surface: 247.82  Hydrophilic surface: 173.045
 
 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.