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NCID-ZINC01732850

 MMsINC code: MMs02355478
Type: Neutral
Formula: C8H12F3NO3
SMILES:   FC(F)(F)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C8H12F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.182 g/mol  logS: -2.40136  SlogP: 1.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950356  Sterimol/B1: 3.0667  Sterimol/B2: 3.06922  Sterimol/B3: 3.59342
  Sterimol/B4: 6.44475  Sterimol/L: 11.7766 
 
 Surface and Volume Properties
  Accessible surface: 414.185  Positive charged surface: 210.08  Negative charged surface: 204.106  Volume: 183.875
  Hydrophobic surface: 156.725  Hydrophilic surface: 257.46
 
 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


MMs02355479
NCID-ZINC01732850