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PUBCHEM-ZINC00057382

 MMsINC code: MMs02630815
Type: Tautomer
Formula: C10H15NO4
SMILES:   O1CCC(NC(=O)\C=C(\O)/CCC)C1=O
InChI:   InChI=1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,12H,2-5H2,1H3,(H,11,13)/b7-6+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -1.42614  SlogP: 0.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745043  Sterimol/B1: 2.22735  Sterimol/B2: 3.14693  Sterimol/B3: 3.68258
  Sterimol/B4: 6.69796  Sterimol/L: 12.8919 
 
 Surface and Volume Properties
  Accessible surface: 423.665  Positive charged surface: 287.639  Negative charged surface: 136.026  Volume: 201.25
  Hydrophobic surface: 269.965  Hydrophilic surface: 153.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02630811
PUBCHEM-ZINC00057382