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NCID-ZINC01747827

 MMsINC code: MMs02361273
Type: Neutral
Formula: C6H3Br3O3
SMILES:   Brc1c(O)c(O)c(O)c(Br)c1Br
InChI:   InChI=1/C6H3Br3O3/c7-1-2(8)4(10)6(12)5(11)3(1)9/h10-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5777 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: 0.0338518  Sterimol/B1: 2.29218  Sterimol/B2: 2.62234  Sterimol/B3: 3.1295
  Sterimol/B4: 6.79522  Sterimol/L: 9.93379 
 
 Surface and Volume Properties
  Accessible surface: 381.616  Positive charged surface: 116.734  Negative charged surface: 264.882  Volume: 189.25
  Hydrophobic surface: 254.15  Hydrophilic surface: 127.466
 
 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.