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CHEMBLOCK-ZINC04344219

 MMsINC code: MMs00548530
Type: Neutral
Formula: C16H19NO3
SMILES:   o1nc(-c2ccc(OC)cc2)c(C(C)=C)c1C(O)(C)C
InChI:   InChI=1/C16H19NO3/c1-10(2)13-14(17-20-15(13)16(3,4)18)11-6-8-12(19-5)9-7-11/h6-9,18H,1H2,2-5H3

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Potential Energy
Epot(MMFF94)=95.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -4.16879  SlogP: 3.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750002  Sterimol/B1: 2.46092  Sterimol/B2: 2.56375  Sterimol/B3: 4.57408
  Sterimol/B4: 6.87395  Sterimol/L: 15.7853 
 
 Surface and Volume Properties
  Accessible surface: 503.33  Positive charged surface: 309.048  Negative charged surface: 194.282  Volume: 274.125
  Hydrophobic surface: 385.751  Hydrophilic surface: 117.579
 
 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.