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PUBCHEM-ZINC03876142

 MMsINC code: MMs03083257
Type: Neutral
Formula: C22H31FO5
SMILES:   FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C22H31FO5/c1-12-9-19(2)13(8-16(12)25)4-5-15-14-6-7-21(28,18(27)11-24)20(14,3)10-17(26)22(15,19)23/h8,12,14-15,17,24,26,28H,4-7,9-11H2,1-3H3/t12-,14-,15-,17-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.483 g/mol  logS: -2.757  SlogP: 2.5396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119646  Sterimol/B1: 2.58649  Sterimol/B2: 2.82925  Sterimol/B3: 4.44073
  Sterimol/B4: 6.50384  Sterimol/L: 15.2154 
 
 Surface and Volume Properties
  Accessible surface: 553.478  Positive charged surface: 368.781  Negative charged surface: 184.698  Volume: 361.75
  Hydrophobic surface: 333.326  Hydrophilic surface: 220.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.