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CHEMBRIDGE-ZINC01732852

 MMsINC code: MMs00695118
Type: Neutral
Formula: C6H8F3NO3
SMILES:   FC(F)(F)C(=O)NCCCC(O)=O
InChI:   InChI=1/C6H8F3NO3/c7-6(8,9)5(13)10-3-1-2-4(11)12/h1-3H2,(H,10,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.128 g/mol  logS: -0.92563  SlogP: 0.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400821  Sterimol/B1: 2.63804  Sterimol/B2: 2.6391  Sterimol/B3: 3.02397
  Sterimol/B4: 3.69604  Sterimol/L: 13.2743 
 
 Surface and Volume Properties
  Accessible surface: 364.605  Positive charged surface: 173.112  Negative charged surface: 191.493  Volume: 148.5
  Hydrophobic surface: 105.793  Hydrophilic surface: 258.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00695119
CHEMBRIDGE-ZINC01732852