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APOLLO-ZINC00159521

 MMsINC code: MMs00045452
Type: Neutral
Formula: C7H7Br3O
SMILES:   BrC1C(C)(C)C(Br)=C(Br)C1=O
InChI:   InChI=1/C7H7Br3O/c1-7(2)5(9)3(8)4(11)6(7)10/h6H,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.844 g/mol  logS: -4.2737  SlogP: 3.9979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.468165  Sterimol/B1: 2.34535  Sterimol/B2: 4.63857  Sterimol/B3: 4.77366
  Sterimol/B4: 5.23593  Sterimol/L: 9.07635 
 
 Surface and Volume Properties
  Accessible surface: 381.346  Positive charged surface: 95.6196  Negative charged surface: 285.726  Volume: 200.25
  Hydrophobic surface: 240.355  Hydrophilic surface: 140.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.