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PUBCHEM-ZINC06205208

MMsINC code: MMs03612914

Type: Neutral
Formula: C21H24FNO3
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2ccc(cc2)C)c(OC)cc1
InChI:   InChI=1/C21H24FNO3/c1-14-6-8-15(9-7-14)20(17-13-16(22)10-11-19(17)26-2)23-12-4-3-5-18(23)21(24)25/h6-11,13,18,20H,3-5,12H2,1-2H3,(H,24,25)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.425 g/mol  logS: -4.5935  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283679  Sterimol/B1: 4.02258  Sterimol/B2: 4.55367  Sterimol/B3: 5.50217
  Sterimol/B4: 6.32821  Sterimol/L: 13.578 
 
 Surface and Volume Properties
  Accessible surface: 587.432  Positive charged surface: 397.007  Negative charged surface: 190.425  Volume: 342.875
  Hydrophobic surface: 521.205  Hydrophilic surface: 66.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.