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PUBCHEM-ZINC05701149

 MMsINC code: MMs03353335
Type: Neutral
Formula: C10H23NO4
SMILES:   O(CCNCCOCCOC)CCOC
InChI:   InChI=1/C10H23NO4/c1-12-7-9-14-5-3-11-4-6-15-10-8-13-2/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.297 g/mol  logS: 0.07196  SlogP: -0.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122631  Sterimol/B1: 2.27571  Sterimol/B2: 2.78271  Sterimol/B3: 5.018
  Sterimol/B4: 5.33685  Sterimol/L: 16.5043 
 
 Surface and Volume Properties
  Accessible surface: 547.618  Positive charged surface: 522.415  Negative charged surface: 25.2033  Volume: 236
  Hydrophobic surface: 511.682  Hydrophilic surface: 35.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03353336
PUBCHEM-ZINC05701149