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NCID-ZINC01704325

 MMsINC code: MMs02333155
Type: Neutral
Formula: C5H8N2O4
SMILES:   OC(=O)C1N([N+](=O)[O-])CCC1
InChI:   InChI=1/C5H8N2O4/c8-5(9)4-2-1-3-6(4)7(10)11/h4H,1-3H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: -0.67234  SlogP: -0.2729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200715  Sterimol/B1: 2.65791  Sterimol/B2: 2.92452  Sterimol/B3: 3.15296
  Sterimol/B4: 6.00671  Sterimol/L: 8.96789 
 
 Surface and Volume Properties
  Accessible surface: 315.271  Positive charged surface: 177.275  Negative charged surface: 137.997  Volume: 130.125
  Hydrophobic surface: 151.801  Hydrophilic surface: 163.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02333156
NCID-ZINC01704325