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IBS-ZINC05185974

 MMsINC code: MMs01928324
Type: Neutral
Formula: C21H19F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C21H19F3N2O3/c1-12(2)11-29-13-8-9-14(16(27)10-13)19-18(20(26-25-19)21(22,23)24)15-6-4-5-7-17(15)28-3/h4-10,27H,1,11H2,2-3H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=120.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.388 g/mol  logS: -6.10394  SlogP: 5.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110614  Sterimol/B1: 4.2246  Sterimol/B2: 4.4216  Sterimol/B3: 5.45244
  Sterimol/B4: 7.35763  Sterimol/L: 16.8039 
 
 Surface and Volume Properties
  Accessible surface: 634.417  Positive charged surface: 372.432  Negative charged surface: 261.986  Volume: 358.125
  Hydrophobic surface: 406.279  Hydrophilic surface: 228.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.