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PUBCHEM-ZINC03940881

 MMsINC code: MMs03084904
Type: Neutral
Formula: C20H31FO2
SMILES:   FC1C2C3CCC(O)(C)C3(CCC2C2(C(CC(=O)CC2)C1)C)C
InChI:   InChI=1/C20H31FO2/c1-18-7-4-13(22)10-12(18)11-16(21)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h12,14-17,23H,4-11H2,1-3H3/t12-,14+,15+,16-,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.464 g/mol  logS: -3.74194  SlogP: 4.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142863  Sterimol/B1: 2.22034  Sterimol/B2: 3.76353  Sterimol/B3: 4.91995
  Sterimol/B4: 5.12575  Sterimol/L: 14.3869 
 
 Surface and Volume Properties
  Accessible surface: 501.622  Positive charged surface: 345.891  Negative charged surface: 155.731  Volume: 319.375
  Hydrophobic surface: 357.613  Hydrophilic surface: 144.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.