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PUBCHEM-ZINC05440137

 MMsINC code: MMs03269694
Type: Neutral
Formula: C8H17NO
SMILES:   OC(N1CCCCC1)(C)C
InChI:   InChI=1/C8H17NO/c1-8(2,10)9-6-4-3-5-7-9/h10H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.53929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.75042  SlogP: 1.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18457  Sterimol/B1: 2.32979  Sterimol/B2: 2.77122  Sterimol/B3: 3.64206
  Sterimol/B4: 4.96287  Sterimol/L: 10.0062 
 
 Surface and Volume Properties
  Accessible surface: 342.492  Positive charged surface: 264.26  Negative charged surface: 78.2322  Volume: 160.5
  Hydrophobic surface: 273.255  Hydrophilic surface: 69.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.