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ASINEX-ZINC00257294

 MMsINC code: MMs00100957
Type: Neutral
Formula: C20H21NO3
SMILES:   OC1(c2c(N(C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H21NO3/c1-13(2)14-8-10-15(11-9-14)18(22)12-20(24)16-6-4-5-7-17(16)21(3)19(20)23/h4-11,13,24H,12H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=91.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.88637  SlogP: 3.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765986  Sterimol/B1: 1.99156  Sterimol/B2: 4.9042  Sterimol/B3: 5.11637
  Sterimol/B4: 5.98004  Sterimol/L: 16.5059 
 
 Surface and Volume Properties
  Accessible surface: 582.441  Positive charged surface: 371.326  Negative charged surface: 211.115  Volume: 320.75
  Hydrophobic surface: 467.284  Hydrophilic surface: 115.157
 
 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.