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PUBCHEM-ZINC06424665

MMsINC code: MMs03724320

Type: Neutral
Formula: C20H27FO2
SMILES:   FC1CC2C3C(c4c(cc(O)cc4)CC3)C(CC2(C)C1O)CC
InChI:   InChI=1/C20H27FO2/c1-3-11-10-20(2)16(9-17(21)19(20)23)15-6-4-12-8-13(22)5-7-14(12)18(11)15/h5,7-8,11,15-19,22-23H,3-4,6,9-10H2,1-2H3/t11-,15+,16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.432 g/mol  logS: -5.37075  SlogP: 4.61317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121815  Sterimol/B1: 2.38369  Sterimol/B2: 2.55072  Sterimol/B3: 4.69064
  Sterimol/B4: 8.71434  Sterimol/L: 14.6153 
 
 Surface and Volume Properties
  Accessible surface: 522.827  Positive charged surface: 356.654  Negative charged surface: 166.173  Volume: 312.25
  Hydrophobic surface: 355.299  Hydrophilic surface: 167.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.