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PUBCHEM-ZINC03746129

 MMsINC code: MMs03068234
Type: Neutral
Formula: C20H20BrNO2
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O
InChI:   InChI=1/C20H20BrNO2/c1-20(2,3)13-7-8-17-15(10-13)16(11-18(23)24)19(22-17)12-5-4-6-14(21)9-12/h4-10,22H,11H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=76.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.289 g/mol  logS: -7.2108  SlogP: 5.52197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781869  Sterimol/B1: 3.7602  Sterimol/B2: 4.01693  Sterimol/B3: 4.56288
  Sterimol/B4: 6.42095  Sterimol/L: 16.2976 
 
 Surface and Volume Properties
  Accessible surface: 605.888  Positive charged surface: 309.139  Negative charged surface: 292.913  Volume: 338.375
  Hydrophobic surface: 443.089  Hydrophilic surface: 162.799
 
 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


MMs03068235
PUBCHEM-ZINC03746129