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ACROSORGANICS-ZINC03861348

 MMsINC code: MMs00015859
Type: Tautomer
Formula: C7H15N
SMILES:   N1CC(CC(C1)C)C
InChI:   InChI=1/C7H15N/c1-6-3-7(2)5-8-4-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.55158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.51517  SlogP: 1.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287755  Sterimol/B1: 2.29114  Sterimol/B2: 2.56622  Sterimol/B3: 4.0288
  Sterimol/B4: 4.9862  Sterimol/L: 8.86366 
 
 Surface and Volume Properties
  Accessible surface: 305.585  Positive charged surface: 255.236  Negative charged surface: 50.3488  Volume: 136.625
  Hydrophobic surface: 237.919  Hydrophilic surface: 67.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00015858
ACROSORGANICS-ZINC03861348