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CHEMBRIDGE-ZINC00317644

MMsINC code: MMs00607970

Type: Neutral
Formula: C9H4BrClO3
SMILES:   Brc1cc(Cl)cc2c1oc(c2)C(O)=O
InChI:   InChI=1/C9H4BrClO3/c10-6-3-5(11)1-4-2-7(9(12)13)14-8(4)6/h1-3H,(H,12,13)

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Potential Energy
Epot(MMFF94)=24.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.485 g/mol  logS: -4.77721  SlogP: 3.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.60146e-07  Sterimol/B1: 2.1645  Sterimol/B2: 2.1675  Sterimol/B3: 2.56193
  Sterimol/B4: 6.83266  Sterimol/L: 12.5994 
 
 Surface and Volume Properties
  Accessible surface: 397.924  Positive charged surface: 128.659  Negative charged surface: 263.179  Volume: 188.125
  Hydrophobic surface: 289.632  Hydrophilic surface: 108.292
 
 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


MMs00607971
CHEMBRIDGE-ZINC00317644