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ENAMINE-ZINC03223702

 MMsINC code: MMs01314883
Type: Tautomer
Formula: C11H13F2NO3
SMILES:   FC(F)Oc1ccc(cc1)CC(N)C(OC)=O
InChI:   InChI=1/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.225 g/mol  logS: -1.65369  SlogP: 1.75067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452508  Sterimol/B1: 2.53301  Sterimol/B2: 2.91523  Sterimol/B3: 3.15048
  Sterimol/B4: 5.1231  Sterimol/L: 14.9432 
 
 Surface and Volume Properties
  Accessible surface: 447.108  Positive charged surface: 276.409  Negative charged surface: 170.699  Volume: 213.625
  Hydrophobic surface: 277.041  Hydrophilic surface: 170.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01314882
ENAMINE-ZINC03223702