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ASINEX-ZINC00089301

 MMsINC code: MMs00073062
Type: Neutral
Formula: C20H21NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H21NO3/c1-3-12-21-17-7-5-4-6-16(17)20(24,19(21)23)13-18(22)15-10-8-14(2)9-11-15/h4-11,24H,3,12-13H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=82.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.38491  SlogP: 3.52372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103589  Sterimol/B1: 2.1487  Sterimol/B2: 2.66723  Sterimol/B3: 5.21536
  Sterimol/B4: 9.57848  Sterimol/L: 15.5011 
 
 Surface and Volume Properties
  Accessible surface: 587.734  Positive charged surface: 355.944  Negative charged surface: 231.791  Volume: 321.375
  Hydrophobic surface: 492.298  Hydrophilic surface: 95.436
 
 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.