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


PUBCHEM-ZINC05310044

 MMsINC code: MMs03236866
Type: Neutral
Formula: C14H28Br2O
SMILES:   BrC(C(Br)CCCC)CCCCCCCCO
InChI:   InChI=1/C14H28Br2O/c1-2-3-10-13(15)14(16)11-8-6-4-5-7-9-12-17/h13-14,17H,2-12H2,1H3/t13-,14+/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)=21.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.185 g/mol  logS: -5.48722  SlogP: 6.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191086  Sterimol/B1: 3.37137  Sterimol/B2: 3.54649  Sterimol/B3: 3.67367
  Sterimol/B4: 4.37125  Sterimol/L: 21.9142 
 
 Surface and Volume Properties
  Accessible surface: 610.556  Positive charged surface: 390.738  Negative charged surface: 219.818  Volume: 320.125
  Hydrophobic surface: 393.625  Hydrophilic surface: 216.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.