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PUBCHEM-ZINC03190277

 MMsINC code: MMs03006414
Type: Neutral
Formula: C5H9NO3
SMILES:   O=C(CCC[N+](=O)[O-])C
InChI:   InChI=1/C5H9NO3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.77365  SlogP: 0.6323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070815  Sterimol/B1: 2.50041  Sterimol/B2: 2.55854  Sterimol/B3: 2.73093
  Sterimol/B4: 3.48205  Sterimol/L: 11.1927 
 
 Surface and Volume Properties
  Accessible surface: 315.171  Positive charged surface: 174.86  Negative charged surface: 140.311  Volume: 121.375
  Hydrophobic surface: 192.353  Hydrophilic surface: 122.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.