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NCID-ZINC04887580

 MMsINC code: MMs02412906
Type: Neutral
Formula: C20H27FO2
SMILES:   FC12C(C3=C(CC1O)C(CC3)(C)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C20H27FO2/c1-18(2)8-7-14-15-5-4-12-10-13(22)6-9-19(12,3)20(15,21)17(23)11-16(14)18/h10,15,17,23H,4-9,11H2,1-3H3/t15-,17+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.432 g/mol  logS: -3.69269  SlogP: 4.7014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164297  Sterimol/B1: 2.78972  Sterimol/B2: 4.72461  Sterimol/B3: 4.83593
  Sterimol/B4: 5.68634  Sterimol/L: 13.1725 
 
 Surface and Volume Properties
  Accessible surface: 508.372  Positive charged surface: 350.664  Negative charged surface: 157.708  Volume: 314.875
  Hydrophobic surface: 369.845  Hydrophilic surface: 138.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.