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PUBCHEM-ZINC03752515

 MMsINC code: MMs03070264
Type: Neutral
Formula: C17H14BrNO2
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C17H14BrNO2/c1-10-5-6-15-13(7-10)14(9-16(20)21)17(19-15)11-3-2-4-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=53.4065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.208 g/mol  logS: -5.66514  SlogP: 4.53289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800646  Sterimol/B1: 3.94312  Sterimol/B2: 4.30403  Sterimol/B3: 5.00074
  Sterimol/B4: 5.2698  Sterimol/L: 14.9398 
 
 Surface and Volume Properties
  Accessible surface: 541.796  Positive charged surface: 258.534  Negative charged surface: 279.324  Volume: 289
  Hydrophobic surface: 431.696  Hydrophilic surface: 110.1
 
 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


MMs03070265
PUBCHEM-ZINC03752515