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PUBCHEM-ZINC03723057

 MMsINC code: MMs03057105
Type: Neutral
Formula: C16H14F3NO
SMILES:   FC(F)(F)c1ccc(cc1)C1NCCc2c1ccc(O)c2
InChI:   InChI=1/C16H14F3NO/c17-16(18,19)12-3-1-10(2-4-12)15-14-6-5-13(21)9-11(14)7-8-20-15/h1-6,9,15,20-21H,7-8H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.288 g/mol  logS: -3.77175  SlogP: 4.05307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135585  Sterimol/B1: 2.51059  Sterimol/B2: 4.88123  Sterimol/B3: 5.1358
  Sterimol/B4: 5.20706  Sterimol/L: 13.1798 
 
 Surface and Volume Properties
  Accessible surface: 482.097  Positive charged surface: 246.256  Negative charged surface: 235.841  Volume: 254.5
  Hydrophobic surface: 311.667  Hydrophilic surface: 170.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057106
PUBCHEM-ZINC03723057