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NCID-ZINC01635642

 MMsINC code: MMs02279353
Type: Neutral
Formula: C5H9NO3
SMILES:   O1CCOC1(C(=O)N)C
InChI:   InChI=1/C5H9NO3/c1-5(4(6)7)8-2-3-9-5/h2-3H2,1H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.68639  SlogP: -0.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218578  Sterimol/B1: 2.24904  Sterimol/B2: 2.96539  Sterimol/B3: 3.38219
  Sterimol/B4: 4.87515  Sterimol/L: 8.42574 
 
 Surface and Volume Properties
  Accessible surface: 293.547  Positive charged surface: 212.989  Negative charged surface: 80.558  Volume: 119
  Hydrophobic surface: 159.448  Hydrophilic surface: 134.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.