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AURORAFEINCHEMIE-ZINC05382320

 MMsINC code: MMs00474966
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)c1ccc(O)cc1)C\1C\C=C(/CCCC(C)(C)C(O)\C=C/1\C)\C
InChI:   InChI=1/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.10954  SlogP: 4.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177262  Sterimol/B1: 2.17868  Sterimol/B2: 3.96203  Sterimol/B3: 5.65337
  Sterimol/B4: 8.47249  Sterimol/L: 15.5628 
 
 Surface and Volume Properties
  Accessible surface: 610.726  Positive charged surface: 395.622  Negative charged surface: 215.104  Volume: 363.625
  Hydrophobic surface: 447.171  Hydrophilic surface: 163.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.