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NCID-ZINC01577715

 MMsINC code: MMs02235915
Type: Neutral
Formula: C8H3Br5O2
SMILES:   Brc1c(OC(=O)C)c(Br)c(Br)c(Br)c1Br
InChI:   InChI=1/C8H3Br5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.63 g/mol  logS: -7.19035  SlogP: 5.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437074  Sterimol/B1: 2.76839  Sterimol/B2: 3.09976  Sterimol/B3: 5.00513
  Sterimol/B4: 5.00636  Sterimol/L: 12.39 
 
 Surface and Volume Properties
  Accessible surface: 464.331  Positive charged surface: 79.818  Negative charged surface: 384.513  Volume: 262.875
  Hydrophobic surface: 434.652  Hydrophilic surface: 29.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.