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PUBCHEM-ZINC03752510

 MMsINC code: MMs03070260
Type: Neutral
Formula: C17H14BrNO2
SMILES:   Brc1ccccc1-c1[nH]c2c(cccc2C)c1CC(O)=O
InChI:   InChI=1/C17H14BrNO2/c1-10-5-4-7-11-13(9-15(20)21)17(19-16(10)11)12-6-2-3-8-14(12)18/h2-8,19H,9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=59.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.208 g/mol  logS: -5.35169  SlogP: 4.53289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124733  Sterimol/B1: 2.09658  Sterimol/B2: 3.31369  Sterimol/B3: 5.29179
  Sterimol/B4: 8.2098  Sterimol/L: 13.7622 
 
 Surface and Volume Properties
  Accessible surface: 518.873  Positive charged surface: 260.897  Negative charged surface: 256.084  Volume: 286.875
  Hydrophobic surface: 422.185  Hydrophilic surface: 96.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03070261
PUBCHEM-ZINC03752510