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ENAMINE-ZINC03097117

 MMsINC code: MMs01290157
Type: Neutral
Formula: C8H5Br3O4
SMILES:   Brc1c(O)c(OCC(O)=O)cc(Br)c1Br
InChI:   InChI=1/C8H5Br3O4/c9-3-1-4(15-2-5(12)13)8(14)7(11)6(3)10/h1,14H,2H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.836 g/mol  logS: -4.34032  SlogP: 3.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014315  Sterimol/B1: 2.3728  Sterimol/B2: 2.38122  Sterimol/B3: 4.40887
  Sterimol/B4: 5.39673  Sterimol/L: 13.5435 
 
 Surface and Volume Properties
  Accessible surface: 454.224  Positive charged surface: 148.779  Negative charged surface: 305.445  Volume: 225
  Hydrophobic surface: 302.617  Hydrophilic surface: 151.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01290158
ENAMINE-ZINC03097117