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PUBCHEM-ZINC05919400

 MMsINC code: MMs03443559
Type: Tautomer
Formula: C7H11NO4
SMILES:   OC(=O)C(NC(=O)\C=C(/O)\C)C
InChI:   InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,9H,1-2H3,(H,8,10)(H,11,12)/b4-3-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.27342  SlogP: 0.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061528  Sterimol/B1: 2.24436  Sterimol/B2: 2.43355  Sterimol/B3: 3.52428
  Sterimol/B4: 4.95707  Sterimol/L: 12.7313 
 
 Surface and Volume Properties
  Accessible surface: 376.313  Positive charged surface: 231.738  Negative charged surface: 144.575  Volume: 158.25
  Hydrophobic surface: 184.924  Hydrophilic surface: 191.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03443556
PUBCHEM-ZINC05919400