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PUBCHEM-ZINC06023165

 MMsINC code: MMs03498443
Type: Neutral
Formula: C27H46O
SMILES:   O=C1C2CCC3C(CCC4(C)C3(CCC4C(CCCC(C)C)C)C)C2(CC1)C
InChI:   InChI=1/C27H46O/c1-18(2)8-7-9-19(3)20-12-16-27(6)22-10-11-23-24(28)14-15-25(23,4)21(22)13-17-26(20,27)5/h18-23H,7-17H2,1-6H3/t19-,20-,21+,22-,23-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.9534  SlogP: 7.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887721  Sterimol/B1: 2.68809  Sterimol/B2: 3.88088  Sterimol/B3: 4.64264
  Sterimol/B4: 6.21349  Sterimol/L: 19.2244 
 
 Surface and Volume Properties
  Accessible surface: 656.362  Positive charged surface: 472.908  Negative charged surface: 183.454  Volume: 430.375
  Hydrophobic surface: 517.193  Hydrophilic surface: 139.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.