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ACROSORGANICS-ZINC00155169

 MMsINC code: MMs00005070
Type: Neutral
Formula: C13H13ClN+
SMILES:   Clc1ccc(cc1)C([NH3+])c1ccccc1
InChI:   InChI=1/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.707 g/mol  logS: -3.5276  SlogP: 2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235446  Sterimol/B1: 2.72207  Sterimol/B2: 3.42356  Sterimol/B3: 4.25828
  Sterimol/B4: 5.50526  Sterimol/L: 13.1983 
 
 Surface and Volume Properties
  Accessible surface: 432.901  Positive charged surface: 232.439  Negative charged surface: 200.463  Volume: 220.125
  Hydrophobic surface: 374.443  Hydrophilic surface: 58.458
 
 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


MMs00005071
ACROSORGANICS-ZINC00155169