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PUBCHEM-ZINC03676935

 MMsINC code: MMs03039065
Type: Neutral
Formula: C8H7Br2NO2
SMILES:   Brc1ccc(Br)cc1C(N)C(O)=O
InChI:   InChI=1/C8H7Br2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.957 g/mol  logS: -3.22642  SlogP: 2.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147382  Sterimol/B1: 2.95602  Sterimol/B2: 3.3228  Sterimol/B3: 4.72184
  Sterimol/B4: 4.91369  Sterimol/L: 9.698 
 
 Surface and Volume Properties
  Accessible surface: 398.154  Positive charged surface: 142.502  Negative charged surface: 255.653  Volume: 197.25
  Hydrophobic surface: 266.952  Hydrophilic surface: 131.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039066
PUBCHEM-ZINC03676935