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PUBCHEM-ZINC05763270

MMsINC code: MMs03376588

Type: Neutral
Formula: C27H45FO2
SMILES:   FC(CCC(O)C(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)(C)C
InChI:   InChI=1/C27H45FO2/c1-17(24(30)12-13-25(2,3)28)21-8-9-22-20-7-6-18-16-19(29)10-14-26(18,4)23(20)11-15-27(21,22)5/h6,17,19-24,29-30H,7-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=173.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.653 g/mol  logS: -7.35895  SlogP: 6.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438511  Sterimol/B1: 2.5375  Sterimol/B2: 3.55977  Sterimol/B3: 3.6324
  Sterimol/B4: 6.43274  Sterimol/L: 21.3326 
 
 Surface and Volume Properties
  Accessible surface: 678.927  Positive charged surface: 487.916  Negative charged surface: 191.011  Volume: 440.25
  Hydrophobic surface: 485.699  Hydrophilic surface: 193.228
 
 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.