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ASINEX-ZINC00134968

 MMsINC code: MMs00080919
Type: Neutral
Formula: C20H21NO3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H21NO3/c1-3-14-9-11-15(12-10-14)18(22)13-20(24)16-7-5-6-8-17(16)21(4-2)19(20)23/h5-12,24H,3-4,13H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=77.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.69836  SlogP: 3.38757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550921  Sterimol/B1: 3.50951  Sterimol/B2: 4.00218  Sterimol/B3: 5.08578
  Sterimol/B4: 5.32631  Sterimol/L: 16.7981 
 
 Surface and Volume Properties
  Accessible surface: 584.337  Positive charged surface: 357.882  Negative charged surface: 226.455  Volume: 321.375
  Hydrophobic surface: 468.559  Hydrophilic surface: 115.778
 
 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.