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ACROSORGANICS-ZINC02567982

 MMsINC code: MMs00014523
Type: Tautomer
Formula: C7H13N
SMILES:   NC(CC)(CC)C#C
InChI:   InChI=1/C7H13N/c1-4-7(8,5-2)6-3/h1H,5-6,8H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.89381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -1.25851  SlogP: 1.13711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413057  Sterimol/B1: 2.44593  Sterimol/B2: 3.05383  Sterimol/B3: 3.31981
  Sterimol/B4: 5.70193  Sterimol/L: 9.44166 
 
 Surface and Volume Properties
  Accessible surface: 313.973  Positive charged surface: 198.893  Negative charged surface: 115.08  Volume: 137.875
  Hydrophobic surface: 221.202  Hydrophilic surface: 92.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00014522
ACROSORGANICS-ZINC02567982