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PUBCHEM-ZINC02001558

 MMsINC code: MMs02843724
Type: Neutral
Formula: C8H7Br3O
SMILES:   Brc1c(C)c(Br)c(O)c(Br)c1C
InChI:   InChI=1/C8H7Br3O/c1-3-5(9)4(2)7(11)8(12)6(3)10/h12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.855 g/mol  logS: -4.61504  SlogP: 4.29654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450424  Sterimol/B1: 2.50044  Sterimol/B2: 2.52543  Sterimol/B3: 3.98933
  Sterimol/B4: 5.96438  Sterimol/L: 10.0121 
 
 Surface and Volume Properties
  Accessible surface: 400.57  Positive charged surface: 116.712  Negative charged surface: 283.858  Volume: 209.125
  Hydrophobic surface: 365.761  Hydrophilic surface: 34.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.