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NCID-ZINC01719012

 MMsINC code: MMs02344223
Type: Neutral
Formula: C8H7Br3O3
SMILES:   Brc1c(OC)c(O)c(OC)c(Br)c1Br
InChI:   InChI=1/C8H7Br3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.853 g/mol  logS: -4.39486  SlogP: 3.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596533  Sterimol/B1: 2.73758  Sterimol/B2: 2.80932  Sterimol/B3: 3.47198
  Sterimol/B4: 7.15704  Sterimol/L: 11.044 
 
 Surface and Volume Properties
  Accessible surface: 427.71  Positive charged surface: 194.634  Negative charged surface: 233.075  Volume: 228.375
  Hydrophobic surface: 374.747  Hydrophilic surface: 52.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.