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ACROSORGANICS-ZINC01615342

 MMsINC code: MMs00009904
Type: Neutral
Formula: C8H19NO5
SMILES:   OCC(N(CCO)CCO)(CO)CO
InChI:   InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.242 g/mol  logS: 1.52427  SlogP: -3.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399585  Sterimol/B1: 2.84372  Sterimol/B2: 3.4203  Sterimol/B3: 3.78104
  Sterimol/B4: 5.83688  Sterimol/L: 9.85064 
 
 Surface and Volume Properties
  Accessible surface: 397.604  Positive charged surface: 353.576  Negative charged surface: 44.0284  Volume: 197.75
  Hydrophobic surface: 196.97  Hydrophilic surface: 200.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00009905
ACROSORGANICS-ZINC01615342