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ENAMINE-ZINC03223695

 MMsINC code: MMs01314875
Type: Neutral
Formula: C17H10F3NO3
SMILES:   FC(F)(F)Oc1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccccc1
InChI:   InChI=1/C17H10F3NO3/c18-17(19,20)24-13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H/b14-10+

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Potential Energy
Epot(MMFF94)=99.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.265 g/mol  logS: -6.24634  SlogP: 4.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172253  Sterimol/B1: 2.81016  Sterimol/B2: 2.99538  Sterimol/B3: 3.51998
  Sterimol/B4: 4.85194  Sterimol/L: 18.2355 
 
 Surface and Volume Properties
  Accessible surface: 531.139  Positive charged surface: 236.191  Negative charged surface: 294.948  Volume: 274.5
  Hydrophobic surface: 349.218  Hydrophilic surface: 181.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.