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CHEMSTAR-ZINC03018773

 MMsINC code: MMs01082698
Type: Neutral
Formula: C24H16BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccccc1
InChI:   InChI=1/C24H16BrNO2/c25-24-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)24)20-21(24)23(28)26(22(20)27)14-8-2-1-3-9-14/h1-13,19-21H/t19-,20-,21+,24-/m0/s1

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Potential Energy
Epot(MMFF94)=121.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.301 g/mol  logS: -6.34025  SlogP: 4.9013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170317  Sterimol/B1: 3.97775  Sterimol/B2: 4.09388  Sterimol/B3: 5.42333
  Sterimol/B4: 6.04346  Sterimol/L: 15.823 
 
 Surface and Volume Properties
  Accessible surface: 570.289  Positive charged surface: 279.507  Negative charged surface: 290.782  Volume: 360.25
  Hydrophobic surface: 462.761  Hydrophilic surface: 107.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.