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CHEMBLOCK-ZINC04344249

 MMsINC code: MMs00548555
Type: Neutral
Formula: C18H23NO3
SMILES:   o1nc(cc1C(O)(CCC=C(C)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-13(2)6-5-11-18(3,20)17-12-16(19-22-17)14-7-9-15(21-4)10-8-14/h6-10,12,20H,5,11H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -4.59556  SlogP: 4.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503503  Sterimol/B1: 2.17047  Sterimol/B2: 2.31717  Sterimol/B3: 5.40797
  Sterimol/B4: 5.53479  Sterimol/L: 19.7576 
 
 Surface and Volume Properties
  Accessible surface: 590.279  Positive charged surface: 384.56  Negative charged surface: 205.719  Volume: 307.625
  Hydrophobic surface: 490.106  Hydrophilic surface: 100.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.