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ASINEX-ZINC04893030

 MMsINC code: MMs00396662
Type: Neutral
Formula: C17H21NO4
SMILES:   Oc1cc2c(n(CC(OC=C)C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C17H21NO4/c1-5-21-11(3)10-18-12(4)16(17(20)22-6-2)14-9-13(19)7-8-15(14)18/h5,7-9,11,19H,1,6,10H2,2-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.84022  SlogP: 3.64702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175522  Sterimol/B1: 3.33277  Sterimol/B2: 3.73089  Sterimol/B3: 4.86766
  Sterimol/B4: 8.82084  Sterimol/L: 14.0766 
 
 Surface and Volume Properties
  Accessible surface: 574.049  Positive charged surface: 348.682  Negative charged surface: 219.865  Volume: 306
  Hydrophobic surface: 404.375  Hydrophilic surface: 169.674
 
 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.