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CHEMBLOCK-ZINC06657991

 MMsINC code: MMs00581432
Type: Neutral
Formula: C21H23NO4
SMILES:   o1nc(cc1C(O)(CCc1ccc(OC)cc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23NO4/c1-21(23,13-12-15-4-8-17(24-2)9-5-15)20-14-19(22-26-20)16-6-10-18(25-3)11-7-16/h4-11,14,23H,12-13H2,1-3H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=102.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.80946  SlogP: 4.51057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458331  Sterimol/B1: 2.06093  Sterimol/B2: 3.14038  Sterimol/B3: 4.08836
  Sterimol/B4: 7.45667  Sterimol/L: 21.8835 
 
 Surface and Volume Properties
  Accessible surface: 648.618  Positive charged surface: 425.204  Negative charged surface: 223.414  Volume: 349.75
  Hydrophobic surface: 548.364  Hydrophilic surface: 100.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.