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PUBCHEM-ZINC05820672

 MMsINC code: MMs03399639
Type: Ionized
Formula: C9H17N2O4-
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)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=3.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -1.28592  SlogP: -0.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831952  Sterimol/B1: 2.85081  Sterimol/B2: 3.06583  Sterimol/B3: 3.28861
  Sterimol/B4: 6.26917  Sterimol/L: 14.0905 
 
 Surface and Volume Properties
  Accessible surface: 442.483  Positive charged surface: 272.802  Negative charged surface: 169.681  Volume: 206.875
  Hydrophobic surface: 309.962  Hydrophilic surface: 132.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03399638
PUBCHEM-ZINC05820672