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ACROSORGANICS-ZINC01681220

 MMsINC code: MMs00010786
Type: Neutral
Formula: C6H13N
SMILES:   N1C(CCC1C)C
InChI:   InChI=1/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.49278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.56428  SlogP: 1.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188715  Sterimol/B1: 2.46096  Sterimol/B2: 2.69071  Sterimol/B3: 3.34159
  Sterimol/B4: 4.31802  Sterimol/L: 9.37019 
 
 Surface and Volume Properties
  Accessible surface: 292.462  Positive charged surface: 227.263  Negative charged surface: 65.199  Volume: 122.125
  Hydrophobic surface: 232.659  Hydrophilic surface: 59.803
 
 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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Ions/Tautomers related molecules


MMs00010787
ACROSORGANICS-ZINC01681220