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MICROSOURCE-ZINC03978186

 MMsINC code: MMs02188822
Type: Neutral
Formula: C26H30O5
SMILES:   O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(C=C1)C(C)(C)C(=O)C=C2)C)C)C)
c1ccoc1
InChI:   InChI=1/C26H30O5/c1-22(2)16-6-11-24(4)17(23(16,3)10-8-18(22)27)7-12-25(5)19(15-9-13-29-14-15)30-21(28)20-26(24,25)31-20/h6,8-11,13-14,16-17,19-20H,7,12H2,1-5H3/t16-,17-,19+,20+,23+,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -5.25185  SlogP: 4.8906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207609  Sterimol/B1: 2.46779  Sterimol/B2: 5.2563  Sterimol/B3: 5.59371
  Sterimol/B4: 6.5817  Sterimol/L: 15.3471 
 
 Surface and Volume Properties
  Accessible surface: 585.868  Positive charged surface: 317.16  Negative charged surface: 268.707  Volume: 399.25
  Hydrophobic surface: 378.233  Hydrophilic surface: 207.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.