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NCID-ZINC01728890

 MMsINC code: MMs02352122
Type: Neutral
Formula: C8H12F3NO3
SMILES:   FC(F)(F)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C8H12F3NO3/c1-4(2)3-5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.182 g/mol  logS: -2.40136  SlogP: 1.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208083  Sterimol/B1: 2.0265  Sterimol/B2: 3.4998  Sterimol/B3: 4.82275
  Sterimol/B4: 6.20771  Sterimol/L: 10.9354 
 
 Surface and Volume Properties
  Accessible surface: 403.613  Positive charged surface: 188.728  Negative charged surface: 214.885  Volume: 184
  Hydrophobic surface: 129.614  Hydrophilic surface: 273.999
 
 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


MMs02352123
NCID-ZINC01728890