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KEYORGANICS-ZINC02505765

 MMsINC code: MMs02110155
Type: Neutral
Formula: C12H12F3NO3
SMILES:   FC(F)(F)C(=O)NC(CC(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C12H12F3NO3/c1-7-3-2-4-8(5-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.226 g/mol  logS: -2.96568  SlogP: 2.70472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178431  Sterimol/B1: 2.28248  Sterimol/B2: 3.64019  Sterimol/B3: 5.0898
  Sterimol/B4: 6.20622  Sterimol/L: 13.1043 
 
 Surface and Volume Properties
  Accessible surface: 462.841  Positive charged surface: 210.121  Negative charged surface: 252.721  Volume: 226.625
  Hydrophobic surface: 233.039  Hydrophilic surface: 229.802
 
 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


MMs02110156
KEYORGANICS-ZINC02505765