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NCID-ZINC01568173

 MMsINC code: MMs02229118
Type: Neutral
Formula: C8H12F3NO3
SMILES:   FC(F)(F)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.182 g/mol  logS: -2.08791  SlogP: 1.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152084  Sterimol/B1: 2.61984  Sterimol/B2: 2.68079  Sterimol/B3: 3.87386
  Sterimol/B4: 5.32241  Sterimol/L: 12.3213 
 
 Surface and Volume Properties
  Accessible surface: 390.453  Positive charged surface: 185.713  Negative charged surface: 204.74  Volume: 182.375
  Hydrophobic surface: 135.202  Hydrophilic surface: 255.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02229119
NCID-ZINC01568173