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NCID-ZINC01757665

 MMsINC code: MMs02365506
Type: Neutral
Formula: C20H14BrNO4
SMILES:   Brc1c2c3C(c4c(cccc4)C2=O)=C(C(OCC)=O)C(=O)N(c3cc1)C
InChI:   InChI=1/C20H14BrNO4/c1-3-26-20(25)17-14-10-6-4-5-7-11(10)18(23)15-12(21)8-9-13(16(14)15)22(2)19(17)24/h4-9H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=140.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.239 g/mol  logS: -6.14936  SlogP: 3.15219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531149  Sterimol/B1: 2.06737  Sterimol/B2: 3.91489  Sterimol/B3: 4.89098
  Sterimol/B4: 7.92505  Sterimol/L: 14.2845 
 
 Surface and Volume Properties
  Accessible surface: 561.444  Positive charged surface: 301.976  Negative charged surface: 259.468  Volume: 329.375
  Hydrophobic surface: 450.541  Hydrophilic surface: 110.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.