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PUBCHEM-ZINC05733130

 MMsINC code: MMs03364130
Type: Neutral
Formula: C28H48O
SMILES:   OC1CC2CCC3C(CCC4(C3=CCC4C(CCC(C(C)C)C)C)C)C2(CC1)C
InChI:   InChI=1/C28H48O/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/h12,18-24,26,29H,7-11,13-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,26+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.5387  SlogP: 7.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882512  Sterimol/B1: 3.61221  Sterimol/B2: 4.02804  Sterimol/B3: 4.62494
  Sterimol/B4: 6.90356  Sterimol/L: 18.9287 
 
 Surface and Volume Properties
  Accessible surface: 682.917  Positive charged surface: 507.717  Negative charged surface: 175.201  Volume: 444.625
  Hydrophobic surface: 520.691  Hydrophilic surface: 162.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.