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PUBCHEM-ZINC03742612

 MMsINC code: MMs03067503
Type: Neutral
Formula: C19H18BrNO2
SMILES:   Brc1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(O)=O
InChI:   InChI=1/C19H18BrNO2/c1-11(2)12-7-5-8-13-15(10-17(22)23)19(21-18(12)13)14-6-3-4-9-16(14)20/h3-9,11,21H,10H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=65.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.262 g/mol  logS: -6.38213  SlogP: 5.34787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127652  Sterimol/B1: 2.77804  Sterimol/B2: 3.96499  Sterimol/B3: 4.81377
  Sterimol/B4: 6.95177  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 573.283  Positive charged surface: 309.16  Negative charged surface: 262.262  Volume: 322.25
  Hydrophobic surface: 435.269  Hydrophilic surface: 138.014
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067504
PUBCHEM-ZINC03742612