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FRINTON-ZINC05395641

 MMsINC code: MMs01728140
Type: Ionized
Formula: C6H8N2O8-2
SMILES:   OC1C([N+](=O)[O-])C([O-])C(O)C([N+](=O)[O-])C1[O-]
InChI:   InChI=1/C6H8N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h1-6,9,12H/q-2/t1-,2+,3-,4+,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.136 g/mol  logS: -0.59368  SlogP: -2.3894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.440154  Sterimol/B1: 3.85154  Sterimol/B2: 3.87844  Sterimol/B3: 4.17244
  Sterimol/B4: 4.87806  Sterimol/L: 10.5678 
 
 Surface and Volume Properties
  Accessible surface: 348.173  Positive charged surface: 103.858  Negative charged surface: 244.315  Volume: 163.375
  Hydrophobic surface: 82.0125  Hydrophilic surface: 266.1605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs01728139
FRINTON-ZINC05395641