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ACROSORGANICS-ZINC00120199

 MMsINC code: MMs00004248
Type: Neutral
Formula: C9H8F6N+
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C[NH3+]
InChI:   InChI=1/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.158 g/mol  logS: -3.13851  SlogP: 3.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101464  Sterimol/B1: 2.39938  Sterimol/B2: 2.87001  Sterimol/B3: 3.80396
  Sterimol/B4: 6.22682  Sterimol/L: 10.0132 
 
 Surface and Volume Properties
  Accessible surface: 393.685  Positive charged surface: 151.319  Negative charged surface: 242.366  Volume: 178
  Hydrophobic surface: 109.914  Hydrophilic surface: 283.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00004249
ACROSORGANICS-ZINC00120199