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PUBCHEM-ZINC02048741

 MMsINC code: MMs02865909
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)CCC([N+](=O)[O-])CC
InChI:   InChI=1/C6H11NO4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.73962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.95976  SlogP: 0.9065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972376  Sterimol/B1: 2.62055  Sterimol/B2: 3.06037  Sterimol/B3: 3.82432
  Sterimol/B4: 4.44929  Sterimol/L: 11.8574 
 
 Surface and Volume Properties
  Accessible surface: 344.308  Positive charged surface: 196.432  Negative charged surface: 147.877  Volume: 145
  Hydrophobic surface: 157.284  Hydrophilic surface: 187.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865910
PUBCHEM-ZINC02048741