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ALFAAESAR-ZINC03875333

 MMsINC code: MMs00024388
Type: Neutral
Formula: C23H32O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C
InChI:   InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -3.55284  SlogP: 2.3524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103335  Sterimol/B1: 2.74396  Sterimol/B2: 3.04649  Sterimol/B3: 4.81916
  Sterimol/B4: 7.05382  Sterimol/L: 18.2284 
 
 Surface and Volume Properties
  Accessible surface: 615.147  Positive charged surface: 405.371  Negative charged surface: 209.776  Volume: 381.25
  Hydrophobic surface: 424.231  Hydrophilic surface: 190.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.