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PUBCHEM-ZINC02141665

 MMsINC code: MMs02876215
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(=O)CCC[N+](=O)[O-])CC
InChI:   InChI=1/C6H11NO4/c1-2-11-6(8)4-3-5-7(9)10/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -1.17032  SlogP: 0.6064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410786  Sterimol/B1: 2.47092  Sterimol/B2: 2.48151  Sterimol/B3: 2.56749
  Sterimol/B4: 3.51246  Sterimol/L: 13.668 
 
 Surface and Volume Properties
  Accessible surface: 365.598  Positive charged surface: 221.511  Negative charged surface: 144.086  Volume: 147
  Hydrophobic surface: 216.935  Hydrophilic surface: 148.663
 
 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.