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


PUBCHEM-ZINC03874534

 MMsINC code: MMs03082437
Type: Tautomer
Formula: C15H20Br2O
SMILES:   BrC1C(C)(C)C2(CC\C(\C=C2)=C\Br)C(CC1O)=C
InChI:   InChI=1/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13+,15-/m1/s1

Download   format file 
Drug Similarity  |  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)=124.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.132 g/mol  logS: -3.9954  SlogP: 5.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302141  Sterimol/B1: 2.16174  Sterimol/B2: 3.71418  Sterimol/B3: 5.64293
  Sterimol/B4: 5.85354  Sterimol/L: 13.4691 
 
 Surface and Volume Properties
  Accessible surface: 480.093  Positive charged surface: 211.269  Negative charged surface: 268.823  Volume: 289.875
  Hydrophobic surface: 315.032  Hydrophilic surface: 165.061
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03082436
PUBCHEM-ZINC03874534