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CHEMDIV-ZINC00264281

 MMsINC code: MMs00848037
Type: Neutral
Formula: C10H6Br2O3
SMILES:   BrC=1C(Oc2c(ccc(O)c2Br)C=1C)=O
InChI:   InChI=1/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.963 g/mol  logS: -4.67547  SlogP: 3.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017981  Sterimol/B1: 2.23848  Sterimol/B2: 2.31006  Sterimol/B3: 2.50589
  Sterimol/B4: 6.50299  Sterimol/L: 12.0737 
 
 Surface and Volume Properties
  Accessible surface: 413.952  Positive charged surface: 147.876  Negative charged surface: 266.076  Volume: 212
  Hydrophobic surface: 320.178  Hydrophilic surface: 93.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.