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NCID-ZINC01676274

 MMsINC code: MMs02311500
Type: Tautomer
Formula: C7H9NO5
SMILES:   OC(=O)C(NC(=O)C)\C=C/C(O)=O
InChI:   InChI=1/C7H9NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h2-3,5H,1H3,(H,8,9)(H,10,11)(H,12,13)/b3-2-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=35.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.151 g/mol  logS: -0.26797  SlogP: -0.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181207  Sterimol/B1: 2.58538  Sterimol/B2: 3.23607  Sterimol/B3: 3.96057
  Sterimol/B4: 5.46351  Sterimol/L: 11.1784 
 
 Surface and Volume Properties
  Accessible surface: 373.987  Positive charged surface: 218.183  Negative charged surface: 155.804  Volume: 158.125
  Hydrophobic surface: 145.393  Hydrophilic surface: 228.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs02311499
NCID-ZINC01676274