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ENAMINE-ZINC03223352

 MMsINC code: MMs01314735
Type: Neutral
Formula: C20H20BrNO2
SMILES:   Brc1cc(OCC(=O)\C=C\2/N(c3c(cccc3)C/2(C)C)C)ccc1
InChI:   InChI=1/C20H20BrNO2/c1-20(2)17-9-4-5-10-18(17)22(3)19(20)12-15(23)13-24-16-8-6-7-14(21)11-16/h4-12H,13H2,1-3H3/b19-12-

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Potential Energy
Epot(MMFF94)=133.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.289 g/mol  logS: -5.73753  SlogP: 4.7085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428368  Sterimol/B1: 2.23948  Sterimol/B2: 2.65907  Sterimol/B3: 5.47284
  Sterimol/B4: 6.45611  Sterimol/L: 18.2435 
 
 Surface and Volume Properties
  Accessible surface: 608.348  Positive charged surface: 333.428  Negative charged surface: 274.919  Volume: 342.75
  Hydrophobic surface: 548.04  Hydrophilic surface: 60.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01314736
ENAMINE-ZINC03223352