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


NCID-ZINC05411402

 MMsINC code: MMs02460219
Type: Neutral
Formula: C12H23BrO
SMILES:   BrC1CCCCCCCCCCC1O
InChI:   InChI=1/C12H23BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11-12,14H,1-10H2/t11-,12-/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)=91.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.219 g/mol  logS: -4.52877  SlogP: 4.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188065  Sterimol/B1: 2.75452  Sterimol/B2: 3.23216  Sterimol/B3: 3.76705
  Sterimol/B4: 6.3235  Sterimol/L: 10.9544 
 
 Surface and Volume Properties
  Accessible surface: 427.653  Positive charged surface: 273.543  Negative charged surface: 154.111  Volume: 242.125
  Hydrophobic surface: 312.283  Hydrophilic surface: 115.37
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.