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PUBCHEM-ZINC05413114

 MMsINC code: MMs03261160
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C([O-])C1C\C(=N\O)\CC1
InChI:   InChI=1/C6H9NO3/c8-6(9)4-1-2-5(3-4)7-10/h4,10H,1-3H2,(H,8,9)/p-1/b7-5-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=20.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: 0.13567  SlogP: -0.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124778  Sterimol/B1: 2.56818  Sterimol/B2: 2.64139  Sterimol/B3: 3.16077
  Sterimol/B4: 5.29041  Sterimol/L: 10.2756 
 
 Surface and Volume Properties
  Accessible surface: 307.183  Positive charged surface: 183.743  Negative charged surface: 123.44  Volume: 125.75
  Hydrophobic surface: 140.751  Hydrophilic surface: 166.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03261159
PUBCHEM-ZINC05413114