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PUBCHEM-ZINC05631661

 MMsINC code: MMs03329565
Type: Tautomer
Formula: C8H11NO6
SMILES:   OC(=O)C(N/C(/O)=C\C(=O)C)CC(O)=O
InChI:   InChI=1/C8H11NO6/c1-4(10)2-6(11)9-5(8(14)15)3-7(12)13/h2,5,9,11H,3H2,1H3,(H,12,13)(H,14,15)/b6-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=22.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: 0.19435  SlogP: -0.5077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15339  Sterimol/B1: 2.5285  Sterimol/B2: 4.30623  Sterimol/B3: 4.71017
  Sterimol/B4: 4.83943  Sterimol/L: 11.0439 
 
 Surface and Volume Properties
  Accessible surface: 405.705  Positive charged surface: 235.323  Negative charged surface: 170.382  Volume: 181.625
  Hydrophobic surface: 163.471  Hydrophilic surface: 242.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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:


MMs03329564
PUBCHEM-ZINC05631661