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PUBCHEM-ZINC02048741

 MMsINC code: MMs02865910
Type: Ionized
Formula: C6H10NO4-
SMILES:   O=C([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)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.72528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.149 g/mol  logS: -1.22021  SlogP: -0.4282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120535  Sterimol/B1: 2.56932  Sterimol/B2: 3.07424  Sterimol/B3: 3.91256
  Sterimol/B4: 4.50733  Sterimol/L: 11.5083 
 
 Surface and Volume Properties
  Accessible surface: 342.198  Positive charged surface: 172.36  Negative charged surface: 169.837  Volume: 143.125
  Hydrophobic surface: 154.961  Hydrophilic surface: 187.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02865909
PUBCHEM-ZINC02048741