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ACROSORGANICS-ZINC03812933

MMsINC code: MMs00015122

Type: Tautomer
Formula: C12H22N+
SMILES:   [NH3+]C12CC3(CC(C1)(CC(C3)C2)C)C
InChI:   InChI=1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1/t9-,10+,11-,12-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.11443  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.590572  Sterimol/B1: 2.51687  Sterimol/B2: 2.61673  Sterimol/B3: 5.1298
  Sterimol/B4: 6.24926  Sterimol/L: 9.84822 
 
 Surface and Volume Properties
  Accessible surface: 376.074  Positive charged surface: 320.849  Negative charged surface: 55.2251  Volume: 202
  Hydrophobic surface: 282.131  Hydrophilic surface: 93.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00015121
ACROSORGANICS-ZINC03812933