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ACROSORGANICS-ZINC01587831

 MMsINC code: MMs00009637
Type: Neutral
Formula: C7H17N
SMILES:   NC(CCCCC)C
InChI:   InChI=1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.68375  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762954  Sterimol/B1: 2.57107  Sterimol/B2: 2.98781  Sterimol/B3: 3.09735
  Sterimol/B4: 3.65151  Sterimol/L: 12.2161 
 
 Surface and Volume Properties
  Accessible surface: 349.316  Positive charged surface: 278.596  Negative charged surface: 70.7206  Volume: 147.125
  Hydrophobic surface: 250.62  Hydrophilic surface: 98.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00009638
ACROSORGANICS-ZINC01587831