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PUBCHEM-ZINC05230379

 MMsINC code: MMs03226092
Type: Neutral
Formula: C27H46O
SMILES:   OC1C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C27H46O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h12,18-23,25,28H,6-11,13-17H2,1-5H3/t19-,20-,21+,22+,23-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.6568  SlogP: 7.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791846  Sterimol/B1: 4.116  Sterimol/B2: 4.11871  Sterimol/B3: 4.44145
  Sterimol/B4: 5.42807  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 660.753  Positive charged surface: 502.471  Negative charged surface: 158.281  Volume: 432.25
  Hydrophobic surface: 524.017  Hydrophilic surface: 136.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.