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NCID-ZINC01657279

 MMsINC code: MMs02295445
Type: Neutral
Formula: C6H3Br3O3
SMILES:   Brc1c(O)c(Br)c(O)c(Br)c1O
InChI:   InChI=1/C6H3Br3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.799 g/mol  logS: -3.5702  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332522  Sterimol/B1: 2.19636  Sterimol/B2: 2.71677  Sterimol/B3: 5.0021
  Sterimol/B4: 5.00767  Sterimol/L: 9.9529 
 
 Surface and Volume Properties
  Accessible surface: 386.335  Positive charged surface: 104.892  Negative charged surface: 281.443  Volume: 192.375
  Hydrophobic surface: 281.128  Hydrophilic surface: 105.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.