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PUBCHEM-ZINC05758755

 MMsINC code: MMs03373006
Type: Neutral
Formula: C27H45FO
SMILES:   FC1=C2CC(O)CCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C27H45FO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(29)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23,29H,6-16H2,1-5H3/t18-,19-,20+,21+,22+,23+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.654 g/mol  logS: -9.78584  SlogP: 7.7948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877915  Sterimol/B1: 3.77475  Sterimol/B2: 3.90364  Sterimol/B3: 4.49236
  Sterimol/B4: 5.70115  Sterimol/L: 19.7355 
 
 Surface and Volume Properties
  Accessible surface: 671.534  Positive charged surface: 494.18  Negative charged surface: 177.355  Volume: 434.25
  Hydrophobic surface: 547.273  Hydrophilic surface: 124.261
 
 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.