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ACROSORGANICS-ZINC01675290

 MMsINC code: MMs00010621
Type: Neutral
Formula: C8H11ClN+
SMILES:   Clc1ccc(cc1)C([NH3+])C
InChI:   InChI=1/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.636 g/mol  logS: -2.08691  SlogP: 1.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167062  Sterimol/B1: 2.50085  Sterimol/B2: 3.16856  Sterimol/B3: 4.17091
  Sterimol/B4: 4.3249  Sterimol/L: 11.3258 
 
 Surface and Volume Properties
  Accessible surface: 352.328  Positive charged surface: 204.054  Negative charged surface: 148.274  Volume: 156
  Hydrophobic surface: 268.793  Hydrophilic surface: 83.535
 
 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


MMs00010622
ACROSORGANICS-ZINC01675290