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AURORAFEINCHEMIE-ZINC04082418

 MMsINC code: MMs00467304
Type: Neutral
Formula: C24H32O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)COC(=O)CC
InChI:   InChI=1/C24H32O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-17,21,29H,4-10,12-13H2,1-3H3/t16-,17-,21+,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -3.6488  SlogP: 2.9507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737902  Sterimol/B1: 2.97511  Sterimol/B2: 3.30792  Sterimol/B3: 4.1132
  Sterimol/B4: 7.53283  Sterimol/L: 19.156 
 
 Surface and Volume Properties
  Accessible surface: 641.579  Positive charged surface: 416.515  Negative charged surface: 225.064  Volume: 395.125
  Hydrophobic surface: 435.495  Hydrophilic surface: 206.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.