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BACHEM-ZINC02572085

 MMsINC code: MMs00484452
Type: Neutral
Formula: C5H9NO3
SMILES:   O(C(=O)C(NC=O)C)C
InChI:   InChI=1/C5H9NO3/c1-4(6-3-7)5(8)9-2/h3-4H,1-2H3,(H,6,7)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.39477  SlogP: -0.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09604  Sterimol/B1: 2.1662  Sterimol/B2: 2.56215  Sterimol/B3: 3.25147
  Sterimol/B4: 4.6787  Sterimol/L: 10.4731 
 
 Surface and Volume Properties
  Accessible surface: 314.176  Positive charged surface: 237.308  Negative charged surface: 76.8685  Volume: 124.5
  Hydrophobic surface: 177.714  Hydrophilic surface: 136.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.