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SIAL-ZINC04789373

 MMsINC code: MMs03925337
Type: Neutral
Formula: C28H42O
SMILES:   O=C1CCC2(C3C(C4CCC(C(\C=C\C(C(C)C)C)C)C4(CC3)C)=CCC2=C1)C
InChI:   InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,17-20,24-26H,9,11-16H2,1-6H3/b8-7+/t19-,20+,24+,25+,26-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.643 g/mol  logS: -10.1328  SlogP: 7.539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168375  Sterimol/B1: 4.00774  Sterimol/B2: 4.20942  Sterimol/B3: 4.5302
  Sterimol/B4: 7.23722  Sterimol/L: 16.5255 
 
 Surface and Volume Properties
  Accessible surface: 634.538  Positive charged surface: 453.259  Negative charged surface: 181.28  Volume: 431.625
  Hydrophobic surface: 487.156  Hydrophilic surface: 147.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.