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ASINEX-ZINC00565130

 MMsINC code: MMs00139796
Type: Neutral
Formula: C21H23NO3
SMILES:   OC1(c2c(N(C(C)C)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H23NO3/c1-4-15-9-11-16(12-10-15)19(23)13-21(25)17-7-5-6-8-18(17)22(14(2)3)20(21)24/h5-12,14,25H,4,13H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.02557  SlogP: 3.77607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940716  Sterimol/B1: 2.33741  Sterimol/B2: 4.48535  Sterimol/B3: 5.7882
  Sterimol/B4: 6.54297  Sterimol/L: 16.2061 
 
 Surface and Volume Properties
  Accessible surface: 605.675  Positive charged surface: 365.8  Negative charged surface: 239.875  Volume: 338.75
  Hydrophobic surface: 481.181  Hydrophilic surface: 124.494
 
 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.