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PUBCHEM-ZINC05459500

 MMsINC code: MMs03276101
Type: Neutral
Formula: C22H31FO3
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(OC(=O)CC)C3(CC2)C)C1)C
InChI:   InChI=1/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15+,16-,18+,19+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.485 g/mol  logS: -4.47188  SlogP: 5.208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101754  Sterimol/B1: 3.32806  Sterimol/B2: 4.01307  Sterimol/B3: 4.02632
  Sterimol/B4: 5.96699  Sterimol/L: 17.0683 
 
 Surface and Volume Properties
  Accessible surface: 581.45  Positive charged surface: 390.15  Negative charged surface: 191.3  Volume: 356.625
  Hydrophobic surface: 428.765  Hydrophilic surface: 152.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.