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ASINEX-ZINC04384362

 MMsINC code: MMs00329037
Type: Neutral
Formula: C8H17NO2
SMILES:   O1CCCCC1COCCN
InChI:   InChI=1/C8H17NO2/c9-4-6-10-7-8-3-1-2-5-11-8/h8H,1-7,9H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.32133  SlogP: 0.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681853  Sterimol/B1: 2.6928  Sterimol/B2: 3.14685  Sterimol/B3: 3.19403
  Sterimol/B4: 4.65285  Sterimol/L: 12.1761 
 
 Surface and Volume Properties
  Accessible surface: 393.714  Positive charged surface: 346.691  Negative charged surface: 47.023  Volume: 171.125
  Hydrophobic surface: 316.263  Hydrophilic surface: 77.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00329038
ASINEX-ZINC04384362