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ASINEX-ZINC00299836

 MMsINC code: MMs00113340
Type: Neutral
Formula: C20H19NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO3/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/h3-11,24H,1,12-13H2,2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.35216  SlogP: 3.29972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107233  Sterimol/B1: 2.57594  Sterimol/B2: 5.35189  Sterimol/B3: 5.63794
  Sterimol/B4: 5.99345  Sterimol/L: 15.7029 
 
 Surface and Volume Properties
  Accessible surface: 573.347  Positive charged surface: 327.724  Negative charged surface: 245.624  Volume: 315.25
  Hydrophobic surface: 450.448  Hydrophilic surface: 122.899
 
 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.