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PUBCHEM-ZINC00404095

 MMsINC code: MMs02676614
Type: Neutral
Formula: C5H9NO3
SMILES:   O(C(=O)CN(C=O)C)C
InChI:   InChI=1/C5H9NO3/c1-6(4-7)3-5(8)9-2/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.03843  SlogP: -0.7524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129976  Sterimol/B1: 2.2829  Sterimol/B2: 2.65456  Sterimol/B3: 3.34117
  Sterimol/B4: 4.84679  Sterimol/L: 10.4305 
 
 Surface and Volume Properties
  Accessible surface: 320.296  Positive charged surface: 259.522  Negative charged surface: 60.7743  Volume: 126
  Hydrophobic surface: 215.59  Hydrophilic surface: 104.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.