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NCID-ZINC05459994

 MMsINC code: MMs02463650
Type: Neutral
Formula: C20H11BrFNO3
SMILES:   Brc1c2c3c(cc1)C(=O)N(CC(=O)c1ccc(F)cc1)C(=O)c3ccc2
InChI:   InChI=1/C20H11BrFNO3/c21-16-9-8-15-18-13(16)2-1-3-14(18)19(25)23(20(15)26)10-17(24)11-4-6-12(22)7-5-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=78.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.214 g/mol  logS: -7.29723  SlogP: 4.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593393  Sterimol/B1: 2.43547  Sterimol/B2: 3.55909  Sterimol/B3: 3.73986
  Sterimol/B4: 7.24415  Sterimol/L: 18.1425 
 
 Surface and Volume Properties
  Accessible surface: 571.666  Positive charged surface: 230.73  Negative charged surface: 329.864  Volume: 322
  Hydrophobic surface: 481.271  Hydrophilic surface: 90.395
 
 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.