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PUBCHEM-ZINC06519696

 MMsINC code: MMs03778359
Type: Neutral
Formula: C4H6NO3+
SMILES:   O=C[N+](C=O)(C=O)C
InChI:   InChI=1/C4H6NO3/c1-5(2-6,3-7)4-8/h2-4H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.096 g/mol  logS: 0.0098  SlogP: -1.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.75208  Sterimol/B1: 2.99756  Sterimol/B2: 3.27528  Sterimol/B3: 3.4367
  Sterimol/B4: 3.71732  Sterimol/L: 6.77785 
 
 Surface and Volume Properties
  Accessible surface: 257  Positive charged surface: 167.92  Negative charged surface: 89.0801  Volume: 100.375
  Hydrophobic surface: 99.4697  Hydrophilic surface: 157.5303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.