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PUBCHEM-ZINC04213946

 MMsINC code: MMs03101857
Type: Neutral
Formula: C22H25F2NO4
SMILES:   Fc1cc2CCC(Oc2cc1)C(O)CNCC(O)C1Oc2c(cc(F)cc2)CC1
InChI:   InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.441 g/mol  logS: -4.00308  SlogP: 2.36354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559106  Sterimol/B1: 2.39535  Sterimol/B2: 2.46851  Sterimol/B3: 5.46792
  Sterimol/B4: 7.10012  Sterimol/L: 20.1304 
 
 Surface and Volume Properties
  Accessible surface: 675.697  Positive charged surface: 432.448  Negative charged surface: 243.249  Volume: 371.75
  Hydrophobic surface: 588.626  Hydrophilic surface: 87.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.