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CHEMSTAR-ZINC04156954

 MMsINC code: MMs01109663
Type: Neutral
Formula: C18H15Br2NO2
SMILES:   BrC1CC2C(CC1Br)C(=O)N(C2=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H15Br2NO2/c19-14-8-12-13(9-15(14)20)18(23)21(17(12)22)16-7-3-5-10-4-1-2-6-11(10)16/h1-7,12-15H,8-9H2/t12-,13-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=88.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.131 g/mol  logS: -6.14741  SlogP: 5.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968927  Sterimol/B1: 2.8119  Sterimol/B2: 3.84504  Sterimol/B3: 4.14967
  Sterimol/B4: 7.18393  Sterimol/L: 15.4963 
 
 Surface and Volume Properties
  Accessible surface: 563.925  Positive charged surface: 224.087  Negative charged surface: 331.031  Volume: 325.75
  Hydrophobic surface: 347.42  Hydrophilic surface: 216.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.