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NANOSIN-ZINC04746121

 MMsINC code: MMs02210924
Type: Neutral
Formula: C20H20BrNO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C)-c1cc(CCC)c(OC)cc1O
InChI:   InChI=1/C20H20BrNO3/c1-4-5-14-10-16(17(23)11-18(14)24-3)20-19(12(2)22-25-20)13-6-8-15(21)9-7-13/h6-11,23H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=93.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.288 g/mol  logS: -7.13591  SlogP: 5.74619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1937  Sterimol/B1: 2.42006  Sterimol/B2: 3.4419  Sterimol/B3: 6.72977
  Sterimol/B4: 8.52644  Sterimol/L: 14.2435 
 
 Surface and Volume Properties
  Accessible surface: 627.626  Positive charged surface: 369.984  Negative charged surface: 257.642  Volume: 350.75
  Hydrophobic surface: 534.815  Hydrophilic surface: 92.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.