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


IFLAB-ZINC01716025

 MMsINC code: MMs01985274
Type: Neutral
Formula: C10H15BrO
SMILES:   BrCC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C10H15BrO/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7H,3-6H2,1-2H3/t7-,10-/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)=57.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.133 g/mol  logS: -2.85159  SlogP: 2.7767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.842362  Sterimol/B1: 2.40888  Sterimol/B2: 2.85729  Sterimol/B3: 4.80666
  Sterimol/B4: 6.55983  Sterimol/L: 8.60642 
 
 Surface and Volume Properties
  Accessible surface: 364.331  Positive charged surface: 199.891  Negative charged surface: 164.44  Volume: 192.875
  Hydrophobic surface: 225.061  Hydrophilic surface: 139.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.