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CHEMBRIDGE-ZINC02864806

 MMsINC code: MMs00729068
Type: Neutral
Formula: C8H15ClN+
SMILES:   Cl\C(=C\C[NH+]1CCCC1)\C
InChI:   InChI=1/C8H14ClN/c1-8(9)4-7-10-5-2-3-6-10/h4H,2-3,5-7H2,1H3/p+1/b8-4-

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Potential Energy
Epot(MMFF94)=3.46446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.668 g/mol  logS: -1.36043  SlogP: 0.9166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135782  Sterimol/B1: 3.07787  Sterimol/B2: 3.33675  Sterimol/B3: 3.87821
  Sterimol/B4: 4.05143  Sterimol/L: 11.5511 
 
 Surface and Volume Properties
  Accessible surface: 365.859  Positive charged surface: 264.823  Negative charged surface: 101.036  Volume: 168.75
  Hydrophobic surface: 336.335  Hydrophilic surface: 29.524
 
 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


MMs00729069
CHEMBRIDGE-ZINC02864806