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AURORAFEINCHEMIE-ZINC06666243

 MMsINC code: MMs00478591
Type: Neutral
Formula: C20H21NO4
SMILES:   OC1(c2cc(ccc2O)C(C)(C)C)C(=O)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C20H21NO4/c1-19(2,3)12-9-10-16(22)14(11-12)20(25)17(23)13-7-5-6-8-15(13)21(4)18(20)24/h5-11,22,25H,1-4H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=122.625 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: 0.314897  Sterimol/B1: 3.74409  Sterimol/B2: 4.13233  Sterimol/B3: 5.87045
  Sterimol/B4: 5.92207  Sterimol/L: 12.2724 
 
 Surface and Volume Properties
  Accessible surface: 538.764  Positive charged surface: 325.338  Negative charged surface: 213.426  Volume: 323.125
  Hydrophobic surface: 375.914  Hydrophilic surface: 162.85
 
 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.