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PUBCHEM-ZINC06394326

 MMsINC code: MMs03704871
Type: Neutral
Formula: C27H42O
SMILES:   O=C1C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C)(C)C)C2(CC1)C)C
InChI:   InChI=1/C27H42O/c1-23(2)13-14-24(3)15-16-26(5)18(20(24)17-23)7-8-22-25(4)11-10-21(28)19(25)9-12-27(22,26)6/h7,19-20,22H,8-17H2,1-6H3/t19-,20-,22-,24+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.632 g/mol  logS: -9.5022  SlogP: 7.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170901  Sterimol/B1: 2.572  Sterimol/B2: 3.14369  Sterimol/B3: 5.63648
  Sterimol/B4: 5.81989  Sterimol/L: 16.1854 
 
 Surface and Volume Properties
  Accessible surface: 587.903  Positive charged surface: 414.273  Negative charged surface: 173.63  Volume: 410.875
  Hydrophobic surface: 453.015  Hydrophilic surface: 134.888
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.