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PUBCHEM-ZINC05701099

 MMsINC code: MMs03353302
Type: Neutral
Formula: C6H15NO3
SMILES:   O(CCN(O)CCOC)C
InChI:   InChI=1/C6H15NO3/c1-9-5-3-7(8)4-6-10-2/h8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.19 g/mol  logS: 0.55385  SlogP: -0.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100106  Sterimol/B1: 2.26147  Sterimol/B2: 2.80187  Sterimol/B3: 3.31417
  Sterimol/B4: 4.61661  Sterimol/L: 12.3836 
 
 Surface and Volume Properties
  Accessible surface: 377.009  Positive charged surface: 352.088  Negative charged surface: 24.9209  Volume: 157.125
  Hydrophobic surface: 331.928  Hydrophilic surface: 45.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.