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PUBCHEM-ZINC06049888

 MMsINC code: MMs03514528
Type: Neutral
Formula: C27H44O
SMILES:   O=C1C2CCC3(C(CCC4C5C(CCC34C)(CCC5C(C)C)C)C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-17(2)18-9-12-24(3)15-16-26(5)20(23(18)24)7-8-22-25(4)13-11-21(28)19(25)10-14-27(22,26)6/h17-20,22-23H,7-16H2,1-6H3/t18-,19-,20-,22+,23-,24+,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.8513  SlogP: 7.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286304  Sterimol/B1: 2.39814  Sterimol/B2: 4.50811  Sterimol/B3: 4.5992
  Sterimol/B4: 7.87842  Sterimol/L: 13.46 
 
 Surface and Volume Properties
  Accessible surface: 561.839  Positive charged surface: 401.568  Negative charged surface: 160.27  Volume: 411.125
  Hydrophobic surface: 446.498  Hydrophilic surface: 115.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.