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CHEMBLOCK-ZINC04769741

 MMsINC code: MMs00577788
Type: Neutral
Formula: C10H13Br3O
SMILES:   BrC1C2CC(CC(C2)C(Br)C1=O)CBr
InChI:   InChI=1/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2/t5-,6+,7-,8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.925 g/mol  logS: -4.33446  SlogP: 4.3633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.647839  Sterimol/B1: 2.20849  Sterimol/B2: 3.30869  Sterimol/B3: 4.91553
  Sterimol/B4: 6.3218  Sterimol/L: 10.8235 
 
 Surface and Volume Properties
  Accessible surface: 417.144  Positive charged surface: 150.878  Negative charged surface: 266.266  Volume: 242
  Hydrophobic surface: 169.387  Hydrophilic surface: 247.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.