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PUBCHEM-ZINC02563313

 MMsINC code: MMs02901602
Type: Neutral
Formula: C7H17NO2
SMILES:   O(CCCN)CCOCC
InChI:   InChI=1/C7H17NO2/c1-2-9-6-7-10-5-3-4-8/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: -0.09616  SlogP: 0.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463242  Sterimol/B1: 2.25142  Sterimol/B2: 2.57264  Sterimol/B3: 3.24743
  Sterimol/B4: 5.68856  Sterimol/L: 13.7543 
 
 Surface and Volume Properties
  Accessible surface: 406.574  Positive charged surface: 353.89  Negative charged surface: 52.684  Volume: 164.75
  Hydrophobic surface: 306.853  Hydrophilic surface: 99.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02901603
PUBCHEM-ZINC02563313