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PUBCHEM-ZINC05838883

 MMsINC code: MMs03409580
Type: Tautomer
Formula: C7H9NO6
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)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=60.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.15 g/mol  logS: 0.63193  SlogP: -1.0866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115542  Sterimol/B1: 2.50629  Sterimol/B2: 2.69182  Sterimol/B3: 3.73433
  Sterimol/B4: 5.76812  Sterimol/L: 11.3722 
 
 Surface and Volume Properties
  Accessible surface: 355.846  Positive charged surface: 217.668  Negative charged surface: 138.178  Volume: 158.375
  Hydrophobic surface: 82.4584  Hydrophilic surface: 273.3876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03409579
PUBCHEM-ZINC05838883