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PUBCHEM-ZINC04759522

 MMsINC code: MMs03166765
Type: Neutral
Formula: C4H5NO3
SMILES:   O1CCNC(=O)C1=O
InChI:   InChI=1/C4H5NO3/c6-3-4(7)8-2-1-5-3/h1-2H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.088 g/mol  logS: -0.32012  SlogP: -1.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137093  Sterimol/B1: 2.52702  Sterimol/B2: 2.89648  Sterimol/B3: 2.91953
  Sterimol/B4: 3.93805  Sterimol/L: 7.56294 
 
 Surface and Volume Properties
  Accessible surface: 254.861  Positive charged surface: 166.492  Negative charged surface: 88.3685  Volume: 94.375
  Hydrophobic surface: 107.159  Hydrophilic surface: 147.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.