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CHEMSTAR-ZINC04118730

 MMsINC code: MMs01106224
Type: Neutral
Formula: C7H3Br5O
SMILES:   Brc1c(OC)c(Br)c(Br)c(Br)c1Br
InChI:   InChI=1/C7H3Br5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.62 g/mol  logS: -6.88721  SlogP: 5.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049645  Sterimol/B1: 2.36909  Sterimol/B2: 3.03576  Sterimol/B3: 5.00482
  Sterimol/B4: 5.00695  Sterimol/L: 11.4613 
 
 Surface and Volume Properties
  Accessible surface: 436.841  Positive charged surface: 91.2856  Negative charged surface: 345.555  Volume: 245.625
  Hydrophobic surface: 429.608  Hydrophilic surface: 7.233
 
 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.