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OAKWOOD-ZINC02382424

 MMsINC code: MMs02543496
Type: Neutral
Formula: C11H13F3N+
SMILES:   FC(F)(F)c1ccc(cc1)C1[NH2+]CCC1
InChI:   InChI=1/C11H12F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.226 g/mol  logS: -2.70992  SlogP: 2.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999178  Sterimol/B1: 2.73751  Sterimol/B2: 3.22769  Sterimol/B3: 3.4997
  Sterimol/B4: 4.89139  Sterimol/L: 12.2937 
 
 Surface and Volume Properties
  Accessible surface: 405.763  Positive charged surface: 229.448  Negative charged surface: 176.314  Volume: 194.625
  Hydrophobic surface: 259.37  Hydrophilic surface: 146.393
 
 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


MMs02543497
OAKWOOD-ZINC02382424