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NCID-ZINC01708070

 MMsINC code: MMs02336048
Type: Neutral
Formula: C5H8N2O7
SMILES:   O(C(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-])C
InChI:   InChI=1/C5H8N2O7/c1-14-5(9)3(8)2-4(6(10)11)7(12)13/h3-4,8H,2H2,1H3/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.126 g/mol  logS: -1.40009  SlogP: -1.2101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166145  Sterimol/B1: 2.6988  Sterimol/B2: 3.82985  Sterimol/B3: 4.10669
  Sterimol/B4: 4.80222  Sterimol/L: 10.9668 
 
 Surface and Volume Properties
  Accessible surface: 368.047  Positive charged surface: 179.303  Negative charged surface: 188.744  Volume: 153.625
  Hydrophobic surface: 142.476  Hydrophilic surface: 225.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.