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PUBCHEM-ZINC05112849

 MMsINC code: MMs03201263
Type: Ionized
Formula: C6H9N2O5-
SMILES:   O=C(NO)C(C(N)C(=O)[O-])CC=O
InChI:   InChI=1/C6H10N2O5/c7-4(6(11)12)3(1-2-9)5(10)8-13/h2-4,13H,1,7H2,(H,8,10)(H,11,12)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=37.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.147 g/mol  logS: 0.70891  SlogP: -3.2258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185319  Sterimol/B1: 2.48398  Sterimol/B2: 3.58631  Sterimol/B3: 4.07852
  Sterimol/B4: 5.15891  Sterimol/L: 10.7285 
 
 Surface and Volume Properties
  Accessible surface: 339.803  Positive charged surface: 180.549  Negative charged surface: 159.254  Volume: 153.5
  Hydrophobic surface: 73.1841  Hydrophilic surface: 266.6189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03201262
PUBCHEM-ZINC05112849