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NANOSIN-ZINC01742027

 MMsINC code: MMs02199130
Type: Neutral
Formula: C6H10N2O6
SMILES:   OC(=O)CCN([N+](=O)[O-])CCC(O)=O
InChI:   InChI=1/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=-8.33416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.154 g/mol  logS: 0.12036  SlogP: -0.5705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095398  Sterimol/B1: 2.59895  Sterimol/B2: 2.87906  Sterimol/B3: 3.5312
  Sterimol/B4: 4.80785  Sterimol/L: 12.8418 
 
 Surface and Volume Properties
  Accessible surface: 386.828  Positive charged surface: 207.158  Negative charged surface: 179.669  Volume: 165.5
  Hydrophobic surface: 115.337  Hydrophilic surface: 271.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02199131
NANOSIN-ZINC01742027