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ASINEX-ZINC00854330

 MMsINC code: MMs00194363
Type: Neutral
Formula: C17H14Br2O3
SMILES:   Brc1cc(Br)cc2c1oc(CCC(=O)C)c2-c1oc(cc1)C
InChI:   InChI=1/C17H14Br2O3/c1-9(20)3-5-15-16(14-6-4-10(2)21-14)12-7-11(18)8-13(19)17(12)22-15/h4,6-8H,3,5H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.104 g/mol  logS: -7.72679  SlogP: 6.04779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114659  Sterimol/B1: 2.41494  Sterimol/B2: 2.50176  Sterimol/B3: 4.60933
  Sterimol/B4: 10.0646  Sterimol/L: 14.8907 
 
 Surface and Volume Properties
  Accessible surface: 604.905  Positive charged surface: 259.159  Negative charged surface: 341.067  Volume: 321.625
  Hydrophobic surface: 554.762  Hydrophilic surface: 50.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.