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CHEMDIV-ZINC04151215

 MMsINC code: MMs00929804
Type: Neutral
Formula: C19H16BrNO3
SMILES:   Brc1ccc(cc1)-c1n(-c2ccccc2O)c(cc1)CCC(O)=O
InChI:   InChI=1/C19H16BrNO3/c20-14-7-5-13(6-8-14)16-11-9-15(10-12-19(23)24)21(16)17-3-1-2-4-18(17)22/h1-9,11,22H,10,12H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.245 g/mol  logS: -4.7353  SlogP: 4.62957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123782  Sterimol/B1: 2.42967  Sterimol/B2: 3.30684  Sterimol/B3: 5.39781
  Sterimol/B4: 7.90143  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 576.943  Positive charged surface: 276.828  Negative charged surface: 300.115  Volume: 326.25
  Hydrophobic surface: 437.325  Hydrophilic surface: 139.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00929805
CHEMDIV-ZINC04151215