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PUBCHEM-ZINC03875842

 MMsINC code: MMs03083128
Type: Neutral
Formula: C22H28O5
SMILES:   O(C(=O)C1C(C)(C)C1\C=C(\C(OC)=O)/C)C1CC(=O)C(C\C=C/C=C)=C1C
InChI:   InChI=1/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=70.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.8559  SlogP: 3.7113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440019  Sterimol/B1: 2.06127  Sterimol/B2: 3.76583  Sterimol/B3: 4.18616
  Sterimol/B4: 7.49783  Sterimol/L: 22.6458 
 
 Surface and Volume Properties
  Accessible surface: 698.055  Positive charged surface: 451.299  Negative charged surface: 246.756  Volume: 381.5
  Hydrophobic surface: 543.381  Hydrophilic surface: 154.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.