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NCID-ZINC01612595

 MMsINC code: MMs02262929
Type: Neutral
Formula: C4H11NO3
SMILES:   OCCN(CO)CO
InChI:   InChI=1/C4H11NO3/c6-2-1-5(3-7)4-8/h6-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.04895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.136 g/mol  logS: 1.70819  SlogP: -1.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224719  Sterimol/B1: 2.54336  Sterimol/B2: 2.85157  Sterimol/B3: 3.70353
  Sterimol/B4: 4.82894  Sterimol/L: 8.94201 
 
 Surface and Volume Properties
  Accessible surface: 303.397  Positive charged surface: 249.633  Negative charged surface: 53.7642  Volume: 118.25
  Hydrophobic surface: 134.058  Hydrophilic surface: 169.339
 
 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: no related molecules available.