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PUBCHEM-ZINC05631661

 MMsINC code: MMs03329567
Type: Tautomer
Formula: C8H11NO6
SMILES:   OC(=O)C(NC(=O)\C=C(\O)/C)CC(O)=O
InChI:   InChI=1/C8H11NO6/c1-4(10)2-6(11)9-5(8(14)15)3-7(12)13/h2,5,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b4-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=24.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: 0.17603  SlogP: -0.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109681  Sterimol/B1: 2.11625  Sterimol/B2: 4.36958  Sterimol/B3: 4.76596
  Sterimol/B4: 4.92185  Sterimol/L: 11.8158 
 
 Surface and Volume Properties
  Accessible surface: 409.614  Positive charged surface: 238.103  Negative charged surface: 171.511  Volume: 181.875
  Hydrophobic surface: 158.093  Hydrophilic surface: 251.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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:


MMs03329564
PUBCHEM-ZINC05631661