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PUBCHEM-ZINC01544494

 MMsINC code: MMs02814124
Type: Neutral
Formula: C5H12N2O3
SMILES:   O(CC(N)C(O)=O)CCN
InChI:   InChI=1/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.162 g/mol  logS: 0.88826  SlogP: -1.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076948  Sterimol/B1: 2.64932  Sterimol/B2: 3.00257  Sterimol/B3: 3.20973
  Sterimol/B4: 4.16638  Sterimol/L: 11.2617 
 
 Surface and Volume Properties
  Accessible surface: 357.066  Positive charged surface: 280.653  Negative charged surface: 76.4134  Volume: 141.25
  Hydrophobic surface: 138.646  Hydrophilic surface: 218.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02814125
PUBCHEM-ZINC01544494