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FDA-ZINC00896409

 MMsINC code: MMs01725277
Type: Neutral
Formula: C6H15NO3
SMILES:   OCCN(CCO)CCO
InChI:   InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.19 g/mol  logS: 1.11919  SlogP: -1.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249914  Sterimol/B1: 2.11352  Sterimol/B2: 3.58672  Sterimol/B3: 4.10815
  Sterimol/B4: 4.48416  Sterimol/L: 9.50322 
 
 Surface and Volume Properties
  Accessible surface: 342.127  Positive charged surface: 313.131  Negative charged surface: 28.9958  Volume: 150.5
  Hydrophobic surface: 216.657  Hydrophilic surface: 125.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01725278
FDA-ZINC00896409