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PUBCHEM-ZINC05758837

 MMsINC code: MMs03373057
Type: Neutral
Formula: C27H43FO
SMILES:   FC1CC(=C)/C(/CC1O)=C/C=C/1\C2CCC(C(CCCC(C)C)C)C2(CCC\1)C
InChI:   InChI=1/C27H43FO/c1-18(2)8-6-9-19(3)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-17-26(29)25(28)16-20(22)4/h11-12,18-19,23-26,29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,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)=173.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.638 g/mol  logS: -10.2672  SlogP: 7.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064817  Sterimol/B1: 2.80159  Sterimol/B2: 3.74308  Sterimol/B3: 4.25754
  Sterimol/B4: 9.34853  Sterimol/L: 19.359 
 
 Surface and Volume Properties
  Accessible surface: 713.998  Positive charged surface: 499.208  Negative charged surface: 214.79  Volume: 440.625
  Hydrophobic surface: 529.54  Hydrophilic surface: 184.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.