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PUBCHEM-ZINC05457723

 MMsINC code: MMs03275449
Type: Neutral
Formula: C28H42O
SMILES:   O=C1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H42O/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/h7-10,18-20,24-26H,11-17H2,1-6H3/b8-7+/t19-,20-,24+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.643 g/mol  logS: -9.81935  SlogP: 7.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127605  Sterimol/B1: 3.81218  Sterimol/B2: 4.03871  Sterimol/B3: 4.10262
  Sterimol/B4: 8.73868  Sterimol/L: 15.0899 
 
 Surface and Volume Properties
  Accessible surface: 643.816  Positive charged surface: 456.647  Negative charged surface: 187.169  Volume: 431.75
  Hydrophobic surface: 501.159  Hydrophilic surface: 142.657
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.