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PUBCHEM-ZINC06616025

 MMsINC code: MMs03821270
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)CCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21-,22+,23+,24-,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.05194  SlogP: 6.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1607  Sterimol/B1: 2.14263  Sterimol/B2: 3.21478  Sterimol/B3: 5.29551
  Sterimol/B4: 9.66707  Sterimol/L: 14.9143 
 
 Surface and Volume Properties
  Accessible surface: 654.857  Positive charged surface: 495.96  Negative charged surface: 158.897  Volume: 436.125
  Hydrophobic surface: 504.049  Hydrophilic surface: 150.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.