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PUBCHEM-ZINC05227977

 MMsINC code: MMs03225804
Type: Neutral
Formula: C22H30O5
SMILES:   O(C(=O)C)C1CCC2C3C(C4CC(OC(=O)C)C(=O)C=C4CC3)CCC12C
InChI:   InChI=1/C22H30O5/c1-12(23)26-20-11-17-14(10-19(20)25)4-5-16-15(17)8-9-22(3)18(16)6-7-21(22)27-13(2)24/h10,15-18,20-21H,4-9,11H2,1-3H3/t15-,16+,17-,18+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -4.78708  SlogP: 3.6015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887922  Sterimol/B1: 2.37252  Sterimol/B2: 3.90242  Sterimol/B3: 4.51388
  Sterimol/B4: 6.73682  Sterimol/L: 18.3826 
 
 Surface and Volume Properties
  Accessible surface: 618.801  Positive charged surface: 416.545  Negative charged surface: 202.256  Volume: 363.75
  Hydrophobic surface: 495.483  Hydrophilic surface: 123.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.