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PUBCHEM-ZINC03139118

 MMsINC code: MMs03000509
Type: Neutral
Formula: C4H5NO3
SMILES:   O(C(=O)CN=C=O)C
InChI:   InChI=1/C4H5NO3/c1-8-4(7)2-5-3-6/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.088 g/mol  logS: 0.1005  SlogP: -0.5048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656081  Sterimol/B1: 2.29177  Sterimol/B2: 2.68668  Sterimol/B3: 2.74469
  Sterimol/B4: 3.27892  Sterimol/L: 10.6607 
 
 Surface and Volume Properties
  Accessible surface: 285.078  Positive charged surface: 197.464  Negative charged surface: 87.6143  Volume: 101.5
  Hydrophobic surface: 139.453  Hydrophilic surface: 145.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.