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NCID-ZINC01726571

 MMsINC code: MMs02350285
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CCO)C(=O)NC
InChI:   InChI=1/C4H9NO3/c1-5-4(7)8-3-2-6/h6H,2-3H2,1H3,(H,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.98601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.36261  SlogP: -0.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512418  Sterimol/B1: 2.51143  Sterimol/B2: 2.72972  Sterimol/B3: 2.77436
  Sterimol/B4: 3.22526  Sterimol/L: 10.6258 
 
 Surface and Volume Properties
  Accessible surface: 308.608  Positive charged surface: 257.156  Negative charged surface: 51.4526  Volume: 114.375
  Hydrophobic surface: 182.521  Hydrophilic surface: 126.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.