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PUBCHEM-ZINC05700541

 MMsINC code: MMs03353029
Type: Ionized
Formula: C13H23ClN+
SMILES:   ClC1C2CC3CC1(CC(C2)C3)CC[NH2+]C
InChI:   InChI=1/C13H22ClN/c1-15-3-2-13-7-9-4-10(8-13)6-11(5-9)12(13)14/h9-12,15H,2-8H2,1H3/p+1/t9-,10+,11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=37.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.787 g/mol  logS: -2.87574  SlogP: 2.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189819  Sterimol/B1: 3.61203  Sterimol/B2: 3.67114  Sterimol/B3: 4.2579
  Sterimol/B4: 4.81678  Sterimol/L: 12.6861 
 
 Surface and Volume Properties
  Accessible surface: 432.743  Positive charged surface: 350.368  Negative charged surface: 82.3757  Volume: 235.875
  Hydrophobic surface: 325.472  Hydrophilic surface: 107.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03353028
PUBCHEM-ZINC05700541