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CHEMBLOCK-ZINC00054468

 MMsINC code: MMs00490757
Type: Neutral
Formula: C10H13ClN+
SMILES:   Clc1cc(ccc1)C1([NH3+])CCC1
InChI:   InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10(12)5-2-6-10/h1,3-4,7H,2,5-6,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.674 g/mol  logS: -2.51385  SlogP: 2.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176588  Sterimol/B1: 2.44255  Sterimol/B2: 3.12665  Sterimol/B3: 3.75353
  Sterimol/B4: 5.91284  Sterimol/L: 11.181 
 
 Surface and Volume Properties
  Accessible surface: 383.975  Positive charged surface: 125.553  Negative charged surface: 125.337  Volume: 185.625
  Hydrophobic surface: 329.33  Hydrophilic surface: 54.645
 
 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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Ions/Tautomers related molecules


MMs00490758
CHEMBLOCK-ZINC00054468