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ASINEX-ZINC02999722

 MMsINC code: MMs00283093
Type: Neutral
Formula: C14H10BrNO2
SMILES:   Brc1cc2c3c([nH]c2cc1)cc(cc3)CC(O)=O
InChI:   InChI=1/C14H10BrNO2/c15-9-2-4-12-11(7-9)10-3-1-8(6-14(17)18)5-13(10)16-12/h1-5,7,16H,6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=40.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.143 g/mol  logS: -4.64272  SlogP: 3.71067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036948  Sterimol/B1: 2.3244  Sterimol/B2: 2.77584  Sterimol/B3: 3.83076
  Sterimol/B4: 5.43285  Sterimol/L: 15.3577 
 
 Surface and Volume Properties
  Accessible surface: 473.583  Positive charged surface: 215.576  Negative charged surface: 246.085  Volume: 241.375
  Hydrophobic surface: 355.645  Hydrophilic surface: 117.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00283094
ASINEX-ZINC02999722