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PUBCHEM-ZINC06407986

 MMsINC code: MMs03711603
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ccccc1OC
InChI:   InChI=1/C21H22F3NO3/c1-28-18-8-3-2-6-16(18)19(25-13-5-4-7-17(25)20(26)27)14-9-11-15(12-10-14)21(22,23)24/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,26,27)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.405 g/mol  logS: -4.88115  SlogP: 5.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282142  Sterimol/B1: 3.63234  Sterimol/B2: 4.78412  Sterimol/B3: 6.21331
  Sterimol/B4: 6.57781  Sterimol/L: 13.7571 
 
 Surface and Volume Properties
  Accessible surface: 593.967  Positive charged surface: 337.874  Negative charged surface: 256.093  Volume: 348.125
  Hydrophobic surface: 419.024  Hydrophilic surface: 174.943
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.