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PUBCHEM-ZINC02383336

 MMsINC code: MMs02886280
Type: Neutral
Formula: C8H19NO4
SMILES:   O(CCN)CCOCCOCCO
InChI:   InChI=1/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.243 g/mol  logS: 0.49272  SlogP: -1.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113276  Sterimol/B1: 2.2451  Sterimol/B2: 3.00137  Sterimol/B3: 3.86115
  Sterimol/B4: 5.43576  Sterimol/L: 13.9512 
 
 Surface and Volume Properties
  Accessible surface: 478.45  Positive charged surface: 434.748  Negative charged surface: 43.7022  Volume: 200.125
  Hydrophobic surface: 348.873  Hydrophilic surface: 129.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02886281
PUBCHEM-ZINC02383336