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IBS-ZINC05427801

 MMsINC code: MMs01946693
Type: Neutral
Formula: C21H18F3NO4
SMILES:   FC(F)(F)c1noc(c1-c1ccc(OC)cc1)-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C21H18F3NO4/c1-12(2)11-28-15-8-9-16(17(26)10-15)19-18(20(25-29-19)21(22,23)24)13-4-6-14(27-3)7-5-13/h4-10,26H,1,11H2,2-3H3

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Potential Energy
Epot(MMFF94)=144.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.372 g/mol  logS: -6.31425  SlogP: 6.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452297  Sterimol/B1: 3.55543  Sterimol/B2: 3.56362  Sterimol/B3: 5.81323
  Sterimol/B4: 7.76488  Sterimol/L: 16.5995 
 
 Surface and Volume Properties
  Accessible surface: 642.146  Positive charged surface: 355.435  Negative charged surface: 286.712  Volume: 351.5
  Hydrophobic surface: 422.417  Hydrophilic surface: 219.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.