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PUBCHEM-ZINC06380479

 MMsINC code: MMs03694407
Type: Ionized
Formula: C11H14ClF3N+
SMILES:   Clc1ccc(cc1C(F)(F)F)C[NH2+]CCC
InChI:   InChI=1/C11H13ClF3N/c1-2-5-16-7-8-3-4-10(12)9(6-8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.687 g/mol  logS: -3.42081  SlogP: 3.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664772  Sterimol/B1: 2.78096  Sterimol/B2: 3.66854  Sterimol/B3: 3.91503
  Sterimol/B4: 4.78433  Sterimol/L: 14.4612 
 
 Surface and Volume Properties
  Accessible surface: 459.323  Positive charged surface: 235.474  Negative charged surface: 223.849  Volume: 220.5
  Hydrophobic surface: 312.505  Hydrophilic surface: 146.818
 
 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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Parent related molecule:


MMs03694406
PUBCHEM-ZINC06380479