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PUBCHEM-ZINC05497411

 MMsINC code: MMs03286871
Type: Neutral
Formula: C28H44O
SMILES:   OC1CC(\C=C\C2=C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC2)C)=C(CC1)C
InChI:   InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25+,26+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.43999  SlogP: 7.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348857  Sterimol/B1: 2.30226  Sterimol/B2: 4.48177  Sterimol/B3: 4.79352
  Sterimol/B4: 7.21825  Sterimol/L: 20.6378 
 
 Surface and Volume Properties
  Accessible surface: 731.49  Positive charged surface: 537.65  Negative charged surface: 193.841  Volume: 452.875
  Hydrophobic surface: 592.414  Hydrophilic surface: 139.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.