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ASINEX-ZINC04029293

 MMsINC code: MMs00297472
Type: Neutral
Formula: C20H17NO3
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)\C=C\C=C\c1ccccc1
InChI:   InChI=1/C20H17NO3/c22-16(11-5-4-10-15-8-2-1-3-9-15)14-20(24)17-12-6-7-13-18(17)21-19(20)23/h1-13,24H,14H2,(H,21,23)/b10-4+,11-5+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.36 g/mol  logS: -5.12654  SlogP: 3.3666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280984  Sterimol/B1: 3.0016  Sterimol/B2: 3.295  Sterimol/B3: 4.0777
  Sterimol/B4: 5.32586  Sterimol/L: 19.6343 
 
 Surface and Volume Properties
  Accessible surface: 595.674  Positive charged surface: 315.071  Negative charged surface: 280.603  Volume: 309.625
  Hydrophobic surface: 484.22  Hydrophilic surface: 111.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.