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ACDBLOCKS-ZINC03734693

 MMsINC code: MMs00001619
Type: Neutral
Formula: C12H15F3N+
SMILES:   FC(F)(F)c1cc(ccc1)C1[NH2+]CCCC1
InChI:   InChI=1/C12H14F3N/c13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11/h3-5,8,11,16H,1-2,6-7H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.253 g/mol  logS: -2.91169  SlogP: 2.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125649  Sterimol/B1: 2.53347  Sterimol/B2: 3.32209  Sterimol/B3: 3.99649
  Sterimol/B4: 5.99469  Sterimol/L: 12.9747 
 
 Surface and Volume Properties
  Accessible surface: 424.386  Positive charged surface: 251.121  Negative charged surface: 173.265  Volume: 211.5
  Hydrophobic surface: 287.879  Hydrophilic surface: 136.507
 
 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


MMs00001620
ACDBLOCKS-ZINC03734693