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SIAL-ZINC04546628

 MMsINC code: MMs03922093
Type: Neutral
Formula: C27H44O2
SMILES:   OC1C\C(=C/C=C\2/C3CCC(C(CCCC(O)(C)C)C)C3(CCC/2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+/t20-,23+,24-,25-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.29916  SlogP: 6.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115036  Sterimol/B1: 2.52117  Sterimol/B2: 4.24273  Sterimol/B3: 5.59317
  Sterimol/B4: 8.35245  Sterimol/L: 19.0059 
 
 Surface and Volume Properties
  Accessible surface: 723.355  Positive charged surface: 514.554  Negative charged surface: 208.8  Volume: 444.75
  Hydrophobic surface: 531.793  Hydrophilic surface: 191.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.