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PUBCHEM-ZINC05631656

 MMsINC code: MMs03329556
Type: Tautomer
Formula: C8H12N2O5
SMILES:   OC(=O)C(NC(=O)\C=C(\O)/C)CC(=O)N
InChI:   InChI=1/C8H12N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h2,5,11H,3H2,1H3,(H2,9,12)(H,10,13)(H,14,15)/b4-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.193 g/mol  logS: -0.10669  SlogP: -1.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777677  Sterimol/B1: 2.50167  Sterimol/B2: 3.57574  Sterimol/B3: 4.68193
  Sterimol/B4: 4.75968  Sterimol/L: 11.9779 
 
 Surface and Volume Properties
  Accessible surface: 418.038  Positive charged surface: 255.103  Negative charged surface: 162.936  Volume: 186.5
  Hydrophobic surface: 153.425  Hydrophilic surface: 264.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs03329552
PUBCHEM-ZINC05631656