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CHEMBRIDGE-ZINC04869921

 MMsINC code: MMs00807325
Type: Neutral
Formula: C11H6BrClO3
SMILES:   Brc1cc(Cl)c(cc1)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C11H6BrClO3/c12-6-1-2-7(8(13)5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

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Potential Energy
Epot(MMFF94)=38.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.523 g/mol  logS: -5.32571  SlogP: 4.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473231  Sterimol/B1: 2.33617  Sterimol/B2: 2.41228  Sterimol/B3: 3.57287
  Sterimol/B4: 5.93705  Sterimol/L: 14.4398 
 
 Surface and Volume Properties
  Accessible surface: 445.69  Positive charged surface: 160.278  Negative charged surface: 285.413  Volume: 218.25
  Hydrophobic surface: 334.609  Hydrophilic surface: 111.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00807326
CHEMBRIDGE-ZINC04869921