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KEYORGANICS-ZINC04051111

 MMsINC code: MMs02119224
Type: Neutral
Formula: C11H11F3N2O3
SMILES:   FC(F)(F)C(O)CNc1cc2NC(=O)COc2cc1
InChI:   InChI=1/C11H11F3N2O3/c12-11(13,14)9(17)4-15-6-1-2-8-7(3-6)16-10(18)5-19-8/h1-3,9,15,17H,4-5H2,(H,16,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.214 g/mol  logS: -2.4631  SlogP: 1.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035277  Sterimol/B1: 2.67543  Sterimol/B2: 3.07666  Sterimol/B3: 3.41078
  Sterimol/B4: 4.79889  Sterimol/L: 15.0608 
 
 Surface and Volume Properties
  Accessible surface: 453.663  Positive charged surface: 239.624  Negative charged surface: 214.038  Volume: 218.125
  Hydrophobic surface: 206.817  Hydrophilic surface: 246.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02119225
KEYORGANICS-ZINC04051111