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KEYORGANICS-ZINC04051272

 MMsINC code: MMs02119295
Type: Neutral
Formula: C10H10F3NO3
SMILES:   FC(F)(F)Oc1ccc(cc1)C(N)CC(O)=O
InChI:   InChI=1/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.188 g/mol  logS: -2.11689  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808702  Sterimol/B1: 2.58689  Sterimol/B2: 3.16954  Sterimol/B3: 3.69573
  Sterimol/B4: 4.84749  Sterimol/L: 14.4059 
 
 Surface and Volume Properties
  Accessible surface: 415.742  Positive charged surface: 190.151  Negative charged surface: 225.591  Volume: 195.125
  Hydrophobic surface: 161.856  Hydrophilic surface: 253.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.