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PUBCHEM-ZINC02564604

 MMsINC code: MMs02901703
Type: Neutral
Formula: C22H28O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)c1c(cc(OC(=O)C)cc1)CC3
InChI:   InChI=1/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.462 g/mol  logS: -5.55193  SlogP: 4.39967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685444  Sterimol/B1: 2.55136  Sterimol/B2: 3.45109  Sterimol/B3: 4.69899
  Sterimol/B4: 5.64838  Sterimol/L: 19.144 
 
 Surface and Volume Properties
  Accessible surface: 613.791  Positive charged surface: 408.195  Negative charged surface: 205.596  Volume: 354
  Hydrophobic surface: 521.783  Hydrophilic surface: 92.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.