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ASINEX-ZINC04164450

 MMsINC code: MMs00313436
Type: Neutral
Formula: C21H21NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H21NO3/c1-3-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)16-11-9-15(4-2)10-12-16/h3,5-12,25H,1,4,13-14H2,2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.86738  SlogP: 3.55367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105714  Sterimol/B1: 2.35118  Sterimol/B2: 5.32487  Sterimol/B3: 5.78128
  Sterimol/B4: 6.24852  Sterimol/L: 16.3479 
 
 Surface and Volume Properties
  Accessible surface: 608.124  Positive charged surface: 360.676  Negative charged surface: 247.448  Volume: 333.625
  Hydrophobic surface: 460.914  Hydrophilic surface: 147.21
 
 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.