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AURORAFEINCHEMIE-ZINC06666250

 MMsINC code: MMs00478598
Type: Neutral
Formula: C20H21NO4
SMILES:   OC1(c2ccc(O)cc2C(C)(C)C)C(=O)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C20H21NO4/c1-19(2,3)15-11-12(22)9-10-14(15)20(25)17(23)13-7-5-6-8-16(13)21(4)18(20)24/h5-11,22,25H,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=239.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.15772  SlogP: 3.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257279  Sterimol/B1: 4.09356  Sterimol/B2: 4.27912  Sterimol/B3: 4.96831
  Sterimol/B4: 5.99435  Sterimol/L: 13.6164 
 
 Surface and Volume Properties
  Accessible surface: 531.876  Positive charged surface: 331.961  Negative charged surface: 199.915  Volume: 313.5
  Hydrophobic surface: 379.668  Hydrophilic surface: 152.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.