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ASINEX-ZINC00134958

 MMsINC code: MMs00080916
Type: Neutral
Formula: C19H19NO3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO3/c1-3-20-16-7-5-4-6-15(16)19(23,18(20)22)12-17(21)14-10-8-13(2)9-11-14/h4-11,23H,3,12H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.18314  SlogP: 3.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674884  Sterimol/B1: 2.22305  Sterimol/B2: 3.21934  Sterimol/B3: 4.35374
  Sterimol/B4: 8.24507  Sterimol/L: 15.4867 
 
 Surface and Volume Properties
  Accessible surface: 556.118  Positive charged surface: 330.49  Negative charged surface: 225.628  Volume: 304.375
  Hydrophobic surface: 463.833  Hydrophilic surface: 92.285
 
 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.