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PUBCHEM-ZINC02181834

 MMsINC code: MMs02882382
Type: Ionized
Formula: C15H16ClFN+
SMILES:   Clc1ccccc1C[NH2+]CCc1ccc(F)cc1
InChI:   InChI=1/C15H15ClFN/c16-15-4-2-1-3-13(15)11-18-10-9-12-5-7-14(17)8-6-12/h1-8,18H,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.751 g/mol  logS: -3.95963  SlogP: 3.05157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365061  Sterimol/B1: 2.57452  Sterimol/B2: 3.22346  Sterimol/B3: 3.24566
  Sterimol/B4: 5.7473  Sterimol/L: 16.8251 
 
 Surface and Volume Properties
  Accessible surface: 509.711  Positive charged surface: 275.661  Negative charged surface: 234.049  Volume: 259.125
  Hydrophobic surface: 484.888  Hydrophilic surface: 24.823
 
 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:


MMs02882381
PUBCHEM-ZINC02181834