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APOLLO-ZINC02170211

 MMsINC code: MMs00051063
Type: Neutral
Formula: C3H3F4NO
SMILES:   FC(C(=O)N)C(F)(F)F
InChI:   InChI=1/C3H3F4NO/c4-1(2(8)9)3(5,6)7/h1H,(H2,8,9)/t1-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.055 g/mol  logS: -1.27578  SlogP: 1.2119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196162  Sterimol/B1: 2.38817  Sterimol/B2: 2.82802  Sterimol/B3: 3.419
  Sterimol/B4: 3.83086  Sterimol/L: 8.27609 
 
 Surface and Volume Properties
  Accessible surface: 258.277  Positive charged surface: 85.2371  Negative charged surface: 173.04  Volume: 90.5
  Hydrophobic surface: 14.8479  Hydrophilic surface: 243.4291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.