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PUBCHEM-ZINC06158063

 MMsINC code: MMs03569081
Type: Ionized
Formula: C13H23ClN+
SMILES:   ClCCC[NH2+]C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C13H22ClN/c14-2-1-3-15-13-11-5-9-4-10(7-11)8-12(13)6-9/h9-13,15H,1-8H2/p+1/t9-,10+,11-,12+,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.787 g/mol  logS: -3.00118  SlogP: 2.0034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177549  Sterimol/B1: 3.11281  Sterimol/B2: 3.93111  Sterimol/B3: 4.01852
  Sterimol/B4: 4.73282  Sterimol/L: 13.9512 
 
 Surface and Volume Properties
  Accessible surface: 450.895  Positive charged surface: 335.236  Negative charged surface: 115.659  Volume: 237.375
  Hydrophobic surface: 362.487  Hydrophilic surface: 88.408
 
 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:


MMs03569080
PUBCHEM-ZINC06158063