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ALFAAESAR-ZINC01679949

MMsINC code: MMs00021760

Type: Neutral
Formula: C9H20O
SMILES:   OC(CCCC)CCCC
InChI:   InChI=1/C9H20O/c1-3-5-7-9(10)8-6-4-2/h9-10H,3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.50684  SlogP: 2.7277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548105  Sterimol/B1: 2.53619  Sterimol/B2: 2.97376  Sterimol/B3: 3.19153
  Sterimol/B4: 3.37375  Sterimol/L: 14.732 
 
 Surface and Volume Properties
  Accessible surface: 405.599  Positive charged surface: 320.967  Negative charged surface: 84.6323  Volume: 178.25
  Hydrophobic surface: 323.147  Hydrophilic surface: 82.452
 
 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.