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PUBCHEM-ZINC05820672

MMsINC code: MMs03399638

Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(CC(O)=O)CN(N=O)CCCCC
InChI:   InChI=1/C9H18N2O4/c1-2-3-4-5-11(10-15)7-8(12)6-9(13)14/h8,12H,2-7H2,1H3,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -1.02547  SlogP: 0.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061106  Sterimol/B1: 2.51541  Sterimol/B2: 3.01556  Sterimol/B3: 3.24903
  Sterimol/B4: 6.06273  Sterimol/L: 15.5803 
 
 Surface and Volume Properties
  Accessible surface: 454.486  Positive charged surface: 297.704  Negative charged surface: 156.782  Volume: 209.125
  Hydrophobic surface: 306.544  Hydrophilic surface: 147.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03399639
PUBCHEM-ZINC05820672