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ASINEX-ZINC00820724

 MMsINC code: MMs00180893
Type: Neutral
Formula: C17H10BrNO3
SMILES:   Brc1c2c3C(c4c(cccc4)C2=O)=C(O)C(=O)N(c3cc1)C
InChI:   InChI=1/C17H10BrNO3/c1-19-11-7-6-10(18)13-14(11)12(16(21)17(19)22)8-4-2-3-5-9(8)15(13)20/h2-7,21H,1H3

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Potential Energy
Epot(MMFF94)=112.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.175 g/mol  logS: -5.07847  SlogP: 3.10459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578696  Sterimol/B1: 2.16597  Sterimol/B2: 2.51291  Sterimol/B3: 3.92492
  Sterimol/B4: 8.05977  Sterimol/L: 12.9688 
 
 Surface and Volume Properties
  Accessible surface: 478.627  Positive charged surface: 249.799  Negative charged surface: 228.828  Volume: 275.5
  Hydrophobic surface: 388.929  Hydrophilic surface: 89.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.