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PUBCHEM-ZINC05920488

 MMsINC code: MMs03443800
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.902 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: 0.0738314  Sterimol/B1: 2.13236  Sterimol/B2: 2.38929  Sterimol/B3: 3.89416
  Sterimol/B4: 4.81195  Sterimol/L: 12.4153 
 
 Surface and Volume Properties
  Accessible surface: 368.079  Positive charged surface: 222.788  Negative charged surface: 145.291  Volume: 157.125
  Hydrophobic surface: 175.345  Hydrophilic surface: 192.734
 
 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:


MMs03443796
PUBCHEM-ZINC05920488