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NCID-ZINC01606275

 MMsINC code: MMs02258278
Type: Neutral
Formula: C5H12N2O3
SMILES:   OCCN(CCO)C(=O)N
InChI:   InChI=1/C5H12N2O3/c6-5(10)7(1-3-8)2-4-9/h8-9H,1-4H2,(H2,6,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.162 g/mol  logS: 0.80075  SlogP: -1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176624  Sterimol/B1: 2.23429  Sterimol/B2: 2.67851  Sterimol/B3: 4.02727
  Sterimol/B4: 4.936  Sterimol/L: 9.84571 
 
 Surface and Volume Properties
  Accessible surface: 326.584  Positive charged surface: 274.285  Negative charged surface: 52.2993  Volume: 139.625
  Hydrophobic surface: 157.953  Hydrophilic surface: 168.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.