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PHARMEK-ZINC01280078

 MMsINC code: MMs02620686
Type: Neutral
Formula: C22H30O4
SMILES:   o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1C=O
InChI:   InChI=1/C22H30O4/c1-15-6-9-19-21(2,11-5-12-22(19,3)20(24)25-4)17(15)8-7-16-10-13-26-18(16)14-23/h10,13-14,17,19H,1,5-9,11-12H2,2-4H3/t17-,19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -6.17024  SlogP: 4.97657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.287089  Sterimol/B1: 2.29783  Sterimol/B2: 4.86584  Sterimol/B3: 5.01892
  Sterimol/B4: 8.34392  Sterimol/L: 14.3109 
 
 Surface and Volume Properties
  Accessible surface: 591.782  Positive charged surface: 396.342  Negative charged surface: 195.44  Volume: 361.5
  Hydrophobic surface: 449.879  Hydrophilic surface: 141.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.