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NCID-ZINC01590821

 MMsINC code: MMs02245668
Type: Neutral
Formula: C5H13NO3
SMILES:   OCCN(CCO)CO
InChI:   InChI=1/C5H13NO3/c7-3-1-6(5-9)2-4-8/h7-9H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.163 g/mol  logS: 1.41369  SlogP: -1.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255047  Sterimol/B1: 2.95521  Sterimol/B2: 3.14855  Sterimol/B3: 3.5607
  Sterimol/B4: 4.39827  Sterimol/L: 8.8498 
 
 Surface and Volume Properties
  Accessible surface: 326.723  Positive charged surface: 283.981  Negative charged surface: 42.7415  Volume: 132.75
  Hydrophobic surface: 177.331  Hydrophilic surface: 149.392
 
 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.