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NCID-ZINC01700300

 MMsINC code: MMs02330050
Type: Neutral
Formula: C9H17ClN+
SMILES:   ClC(C[NH+](CC=C)CC=C)C
InChI:   InChI=1/C9H16ClN/c1-4-6-11(7-5-2)8-9(3)10/h4-5,9H,1-2,6-8H2,3H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.695 g/mol  logS: -1.54899  SlogP: 1.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228105  Sterimol/B1: 2.27749  Sterimol/B2: 2.99661  Sterimol/B3: 4.47831
  Sterimol/B4: 6.95095  Sterimol/L: 10.4622 
 
 Surface and Volume Properties
  Accessible surface: 400.806  Positive charged surface: 251.633  Negative charged surface: 149.174  Volume: 196.25
  Hydrophobic surface: 234.635  Hydrophilic surface: 166.171
 
 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


MMs02330051
NCID-ZINC01700300