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PUBCHEM-ZINC05440048

 MMsINC code: MMs03269681
Type: Neutral
Formula: C21H21NO3
SMILES:   O(C(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC(CO)(C)C
InChI:   InChI=1/C21H21NO3/c1-21(2,14-23)15-25-20(24)18(13-22)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,23H,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.83965  SlogP: 3.39107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903741  Sterimol/B1: 2.33654  Sterimol/B2: 3.98116  Sterimol/B3: 4.92088
  Sterimol/B4: 7.9072  Sterimol/L: 16.5285 
 
 Surface and Volume Properties
  Accessible surface: 619.704  Positive charged surface: 383.682  Negative charged surface: 236.023  Volume: 340.625
  Hydrophobic surface: 473.083  Hydrophilic surface: 146.621
 
 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.