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ACROSORGANICS-ZINC00266400

 MMsINC code: MMs00006596
Type: Neutral
Formula: C12H14F3NO
SMILES:   FC(F)(F)c1cc(ccc1)C1(O)CCNCC1
InChI:   InChI=1/C12H14F3NO/c13-12(14,15)10-3-1-2-9(8-10)11(17)4-6-16-7-5-11/h1-3,8,16-17H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.244 g/mol  logS: -2.53177  SlogP: 2.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110621  Sterimol/B1: 2.50639  Sterimol/B2: 2.85914  Sterimol/B3: 3.66418
  Sterimol/B4: 5.64503  Sterimol/L: 12.622 
 
 Surface and Volume Properties
  Accessible surface: 422.844  Positive charged surface: 236.257  Negative charged surface: 186.587  Volume: 212.5
  Hydrophobic surface: 262.079  Hydrophilic surface: 160.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00006597
ACROSORGANICS-ZINC00266400