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PUBCHEM-ZINC03590523

 MMsINC code: MMs03017959
Type: Neutral
Formula: C21H23NO3
SMILES:   o1nc(cc1CCCOc1c(cc(cc1C)-c1cc(O)ccc1)C)C
InChI:   InChI=1/C21H23NO3/c1-14-10-18(17-6-4-7-19(23)13-17)11-15(2)21(14)24-9-5-8-20-12-16(3)22-25-20/h4,6-7,10-13,23H,5,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.96443  SlogP: 4.98403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186034  Sterimol/B1: 2.29402  Sterimol/B2: 2.5364  Sterimol/B3: 3.80942
  Sterimol/B4: 7.20605  Sterimol/L: 20.8995 
 
 Surface and Volume Properties
  Accessible surface: 641.23  Positive charged surface: 371.699  Negative charged surface: 258.346  Volume: 341.75
  Hydrophobic surface: 559.99  Hydrophilic surface: 81.24
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.