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PUBCHEM-ZINC05700528

 MMsINC code: MMs03353021
Type: Neutral
Formula: C12H20ClN
SMILES:   ClC1C2CC3CC1(CC(C2)C3)CNC
InChI:   InChI=1/C12H20ClN/c1-14-7-12-5-8-2-9(6-12)4-10(3-8)11(12)13/h8-11,14H,2-7H2,1H3/t8-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=41.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.752 g/mol  logS: -2.69836  SlogP: 3.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279888  Sterimol/B1: 3.84503  Sterimol/B2: 3.89444  Sterimol/B3: 3.92097
  Sterimol/B4: 4.38403  Sterimol/L: 10.9941 
 
 Surface and Volume Properties
  Accessible surface: 393.574  Positive charged surface: 309.816  Negative charged surface: 83.7583  Volume: 213
  Hydrophobic surface: 335.338  Hydrophilic surface: 58.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03353022
PUBCHEM-ZINC05700528