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


NCID-ZINC05812679

 MMsINC code: MMs02501709
Type: Neutral
Formula: C15H25BrO
SMILES:   BrC(CC1CC(CCC1(O)C=C)C(C)(C)C)=C
InChI:   InChI=1/C15H25BrO/c1-6-15(17)8-7-12(14(3,4)5)10-13(15)9-11(2)16/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13-,15-/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)=71.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.268 g/mol  logS: -4.82804  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253162  Sterimol/B1: 2.44695  Sterimol/B2: 4.30725  Sterimol/B3: 5.76791
  Sterimol/B4: 6.1667  Sterimol/L: 11.2353 
 
 Surface and Volume Properties
  Accessible surface: 487.923  Positive charged surface: 265.635  Negative charged surface: 222.288  Volume: 284.25
  Hydrophobic surface: 349.923  Hydrophilic surface: 138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.