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ALFAAESAR-ZINC02037298

 MMsINC code: MMs00022446
Type: Neutral
Formula: C6H15N
SMILES:   NC(CCCC)C
InChI:   InChI=1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.54156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.16853  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10121  Sterimol/B1: 2.83447  Sterimol/B2: 3.00153  Sterimol/B3: 3.27824
  Sterimol/B4: 3.35766  Sterimol/L: 10.9666 
 
 Surface and Volume Properties
  Accessible surface: 318.026  Positive charged surface: 252.821  Negative charged surface: 65.2047  Volume: 130.5
  Hydrophobic surface: 221.667  Hydrophilic surface: 96.359
 
 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


MMs00022447
ALFAAESAR-ZINC02037298