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ENAMINE-ZINC03251084

 MMsINC code: MMs01330701
Type: Neutral
Formula: C21H19F6NO3
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(OCC(=O)Nc1ccccc1C(CC)C)=O
InChI:   InChI=1/C21H19F6NO3/c1-3-12(2)16-6-4-5-7-17(16)28-18(29)11-31-19(30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10,12H,3,11H2,1-2H3,(H,28,29)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.375 g/mol  logS: -7.58227  SlogP: 6.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270526  Sterimol/B1: 2.14611  Sterimol/B2: 2.74032  Sterimol/B3: 4.3824
  Sterimol/B4: 8.51359  Sterimol/L: 18.1383 
 
 Surface and Volume Properties
  Accessible surface: 690.938  Positive charged surface: 303.254  Negative charged surface: 387.684  Volume: 368.625
  Hydrophobic surface: 371.423  Hydrophilic surface: 319.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.