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PUBCHEM-ZINC05838883

 MMsINC code: MMs03409581
Type: Ionized
Formula: C7H8NO6-
SMILES:   OC=1C(=O)CC(O)(CC=1NO)C(=O)[O-]
InChI:   InChI=1/C7H9NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h8,10,13-14H,1-2H2,(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.142 g/mol  logS: 0.37148  SlogP: -2.4213  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140816  Sterimol/B1: 2.78364  Sterimol/B2: 3.08354  Sterimol/B3: 3.66466
  Sterimol/B4: 5.75726  Sterimol/L: 10.5411 
 
 Surface and Volume Properties
  Accessible surface: 339.984  Positive charged surface: 164.395  Negative charged surface: 175.589  Volume: 153.875
  Hydrophobic surface: 84.2125  Hydrophilic surface: 255.7715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   
Parent related molecule:


MMs03409579
PUBCHEM-ZINC05838883