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PUBCHEM-ZINC06174749

 MMsINC code: MMs03580794
Type: Neutral
Formula: C20H22FNO3
SMILES:   Fc1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H22FNO3/c1-25-17-6-4-5-15(13-17)19(14-8-10-16(21)11-9-14)22-12-3-2-7-18(22)20(23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,23,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.398 g/mol  logS: -4.11958  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215007  Sterimol/B1: 3.00742  Sterimol/B2: 5.23786  Sterimol/B3: 5.83797
  Sterimol/B4: 6.5271  Sterimol/L: 13.4132 
 
 Surface and Volume Properties
  Accessible surface: 559.515  Positive charged surface: 380.971  Negative charged surface: 178.544  Volume: 324.375
  Hydrophobic surface: 491.811  Hydrophilic surface: 67.704
 
 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.