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ACROSORGANICS-ZINC02019687

 MMsINC code: MMs00012390
Type: Neutral
Formula: C6H15N
SMILES:   N(CCCC)CC
InChI:   InChI=1/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.50491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -0.72889  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595157  Sterimol/B1: 2.28158  Sterimol/B2: 2.49876  Sterimol/B3: 2.54232
  Sterimol/B4: 3.09378  Sterimol/L: 12.1602 
 
 Surface and Volume Properties
  Accessible surface: 330.382  Positive charged surface: 267.35  Negative charged surface: 63.0323  Volume: 133.375
  Hydrophobic surface: 263.834  Hydrophilic surface: 66.548
 
 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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Ions/Tautomers related molecules


MMs00012391
ACROSORGANICS-ZINC02019687