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ALFAAESAR-ZINC05227525

 MMsINC code: MMs00025695
Type: Neutral
Formula: C6H11N
SMILES:   N(CC)(CC)C#C
InChI:   InChI=1/C6H11N/c1-4-7(5-2)6-3/h1H,5-6H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -1.11746  SlogP: 0.918908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205883  Sterimol/B1: 2.18349  Sterimol/B2: 2.74833  Sterimol/B3: 3.29737
  Sterimol/B4: 6.0508  Sterimol/L: 8.99253 
 
 Surface and Volume Properties
  Accessible surface: 306.73  Positive charged surface: 204.529  Negative charged surface: 102.201  Volume: 127.5
  Hydrophobic surface: 245.721  Hydrophilic surface: 61.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.