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ALFAAESAR-ZINC00002238

 MMsINC code: MMs00019200
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(CCC)CCC
InChI:   InChI=1/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.60547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.34088  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120968  Sterimol/B1: 2.41425  Sterimol/B2: 2.9802  Sterimol/B3: 3.24394
  Sterimol/B4: 6.74811  Sterimol/L: 11.1703 
 
 Surface and Volume Properties
  Accessible surface: 372.44  Positive charged surface: 274.624  Negative charged surface: 97.8162  Volume: 165.375
  Hydrophobic surface: 233.656  Hydrophilic surface: 138.784
 
 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: no related molecules available.