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PUBCHEM-ZINC05763062

 MMsINC code: MMs03376336
Type: Ionized
Formula: C13H13ClN+
SMILES:   Clc1cc(ccc1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C13H12ClN/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-8H,9,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.707 g/mol  logS: -4.18608  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567364  Sterimol/B1: 2.48479  Sterimol/B2: 2.80223  Sterimol/B3: 3.3955
  Sterimol/B4: 5.761  Sterimol/L: 14.0836 
 
 Surface and Volume Properties
  Accessible surface: 450.908  Positive charged surface: 257.629  Negative charged surface: 188.776  Volume: 219.5
  Hydrophobic surface: 370.995  Hydrophilic surface: 79.913
 
 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:


MMs03376335
PUBCHEM-ZINC05763062