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


IBS-ZINC02140399

 MMsINC code: MMs01794813
Type: Neutral
Formula: C10H14Br2O
SMILES:   BrCC12CCC(CC1=O)C2(CBr)C
InChI:   InChI=1/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3/t7-,9-,10-/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)=61.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.029 g/mol  logS: -2.99101  SlogP: 3.1517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.809242  Sterimol/B1: 2.4775  Sterimol/B2: 2.49921  Sterimol/B3: 4.97352
  Sterimol/B4: 5.46177  Sterimol/L: 11.1161 
 
 Surface and Volume Properties
  Accessible surface: 391.591  Positive charged surface: 166.05  Negative charged surface: 225.541  Volume: 221
  Hydrophobic surface: 191.78  Hydrophilic surface: 199.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.