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


PUBCHEM-ZINC05276382

 MMsINC code: MMs03230388
Type: Neutral
Formula: C19H27BrO2
SMILES:   BrC1C2(C(C3C(C1=O)C1(C(CC(=O)CC1)CC3)C)CCC2)C
InChI:   InChI=1/C19H27BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11,13-15,17H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19-/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)=117.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.327 g/mol  logS: -5.02551  SlogP: 4.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155031  Sterimol/B1: 1.97695  Sterimol/B2: 4.77932  Sterimol/B3: 5.32287
  Sterimol/B4: 5.48082  Sterimol/L: 13.4852 
 
 Surface and Volume Properties
  Accessible surface: 500.168  Positive charged surface: 297.674  Negative charged surface: 202.494  Volume: 320.25
  Hydrophobic surface: 341.788  Hydrophilic surface: 158.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.