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PUBCHEM-ZINC06303438

 MMsINC code: MMs03668293
Type: Tautomer
Formula: C18H20N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CC(O)=O)\C1C(=O)CCCC1=O
InChI:   InChI=1/C18H20N2O6/c21-12-3-1-4-13(22)17(12)10(19-9-16(24)25)7-8-11-18-14(23)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/b19-10-

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Potential Energy
Epot(MMFF94)=86.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -1.78208  SlogP: 1.59004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639643  Sterimol/B1: 3.63116  Sterimol/B2: 4.29912  Sterimol/B3: 4.74961
  Sterimol/B4: 4.93908  Sterimol/L: 16.1789 
 
 Surface and Volume Properties
  Accessible surface: 569.1  Positive charged surface: 357.572  Negative charged surface: 211.528  Volume: 319.5
  Hydrophobic surface: 377.841  Hydrophilic surface: 191.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03668292
PUBCHEM-ZINC06303438