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NCID-ZINC04824947

 MMsINC code: MMs02410432
Type: Neutral
Formula: C21H14BrNO3
SMILES:   Brc1cc(ccc1Nc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1)C
InChI:   InChI=1/C21H14BrNO3/c1-11-6-7-15(14(22)10-11)23-16-8-9-17(24)19-18(16)20(25)12-4-2-3-5-13(12)21(19)26/h2-10,23-24H,1H3

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Potential Energy
Epot(MMFF94)=120.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.251 g/mol  logS: -6.70768  SlogP: 4.98212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138363  Sterimol/B1: 2.54839  Sterimol/B2: 4.87959  Sterimol/B3: 6.64453
  Sterimol/B4: 7.46455  Sterimol/L: 13.7575 
 
 Surface and Volume Properties
  Accessible surface: 581.421  Positive charged surface: 297.801  Negative charged surface: 283.62  Volume: 335.5
  Hydrophobic surface: 483.78  Hydrophilic surface: 97.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.