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PUBCHEM-ZINC05799260

 MMsINC code: MMs03390996
Type: Tautomer
Formula: C13H19NO4
SMILES:   O=C\1CCC=C(NC(C(O)=O)C)/C/1=C(/O)\CCC
InChI:   InChI=1/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h6,8,14-15H,3-5,7H2,1-2H3,(H,17,18)/b12-10+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.40977  SlogP: 1.9081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933084  Sterimol/B1: 2.95232  Sterimol/B2: 3.00452  Sterimol/B3: 3.51112
  Sterimol/B4: 6.52563  Sterimol/L: 13.7761 
 
 Surface and Volume Properties
  Accessible surface: 476.9  Positive charged surface: 329.624  Negative charged surface: 147.276  Volume: 243.5
  Hydrophobic surface: 282.318  Hydrophilic surface: 194.582
 
 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:


MMs03390995
PUBCHEM-ZINC05799260