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PUBCHEM-ZINC05919400

 MMsINC code: MMs03443557
Type: Tautomer
Formula: C7H11NO4
SMILES:   OC(=O)C(N/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,8,10H,1-2H3,(H,11,12)/b6-3+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.2551  SlogP: 0.0375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775783  Sterimol/B1: 2.39118  Sterimol/B2: 3.23694  Sterimol/B3: 3.58507
  Sterimol/B4: 4.83769  Sterimol/L: 11.4301 
 
 Surface and Volume Properties
  Accessible surface: 370.104  Positive charged surface: 237.98  Negative charged surface: 132.124  Volume: 159.125
  Hydrophobic surface: 186.885  Hydrophilic surface: 183.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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