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PUBCHEM-ZINC02002625

 MMsINC code: MMs02844424
Type: Neutral
Formula: C7H17NO2
SMILES:   O(C(COC)C)CCCN
InChI:   InChI=1/C7H17NO2/c1-7(6-9-2)10-5-3-4-8/h7H,3-6,8H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: -0.09616  SlogP: 0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764554  Sterimol/B1: 2.14833  Sterimol/B2: 2.38053  Sterimol/B3: 3.64894
  Sterimol/B4: 5.52215  Sterimol/L: 13.238 
 
 Surface and Volume Properties
  Accessible surface: 395.503  Positive charged surface: 347.221  Negative charged surface: 48.2815  Volume: 165.125
  Hydrophobic surface: 298.63  Hydrophilic surface: 96.873
 
 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


MMs02844425
PUBCHEM-ZINC02002625