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PUBCHEM-ZINC06208037

 MMsINC code: MMs03615880
Type: Neutral
Formula: C21H24FNO3
SMILES:   Fc1cc(C(N2CCCCC2C(O)=O)c2ccccc2C)c(OC)cc1
InChI:   InChI=1/C21H24FNO3/c1-14-7-3-4-8-16(14)20(17-13-15(22)10-11-19(17)26-2)23-12-6-5-9-18(23)21(24)25/h3-4,7-8,10-11,13,18,20H,5-6,9,12H2,1-2H3,(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)=159.944 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: 0.423021  Sterimol/B1: 2.54694  Sterimol/B2: 2.70375  Sterimol/B3: 6.59089
  Sterimol/B4: 8.81186  Sterimol/L: 11.7998 
 
 Surface and Volume Properties
  Accessible surface: 568.799  Positive charged surface: 378.639  Negative charged surface: 190.16  Volume: 338.75
  Hydrophobic surface: 502.208  Hydrophilic surface: 66.591
 
 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.