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ACDBLOCKS-ZINC04234948

 MMsINC code: MMs00002235
Type: Neutral
Formula: C12H13F5N+
SMILES:   FC(F)(C(F)(F)F)C1([NH2+]CCC1)c1ccccc1
InChI:   InChI=1/C12H12F5N/c13-11(14,12(15,16)17)10(7-4-8-18-10)9-5-2-1-3-6-9/h1-3,5-6,18H,4,7-8H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.233 g/mol  logS: -3.4397  SlogP: 3.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326223  Sterimol/B1: 3.19094  Sterimol/B2: 3.65092  Sterimol/B3: 3.65937
  Sterimol/B4: 6.05341  Sterimol/L: 11.0093 
 
 Surface and Volume Properties
  Accessible surface: 405.054  Positive charged surface: 212.818  Negative charged surface: 192.236  Volume: 215.875
  Hydrophobic surface: 259.622  Hydrophilic surface: 145.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00002236
ACDBLOCKS-ZINC04234948