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PUBCHEM-ZINC05453791

 MMsINC code: MMs03273662
Type: Neutral
Formula: C27H43FO
SMILES:   FC(C(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CCC\1=C)CCC(C)C
InChI:   InChI=1/C27H43FO/c1-18(2)8-15-26(28)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(29)12-9-19(22)3/h10-11,18,20,23-26,29H,3,6-9,12-17H2,1-2,4-5H3/b21-10-,22-11+/t20-,23+,24+,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.638 g/mol  logS: -8.3865  SlogP: 7.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656535  Sterimol/B1: 2.70318  Sterimol/B2: 3.69398  Sterimol/B3: 4.30375
  Sterimol/B4: 9.46297  Sterimol/L: 18.9097 
 
 Surface and Volume Properties
  Accessible surface: 711.054  Positive charged surface: 504.912  Negative charged surface: 206.142  Volume: 436.375
  Hydrophobic surface: 541.225  Hydrophilic surface: 169.829
 
 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.