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PUBCHEM-ZINC06303441

 MMsINC code: MMs03668297
Type: Tautomer
Formula: C19H22N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCC(O)=O)\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H22N2O6/c22-13-3-1-4-14(23)18(13)11(20-10-9-17(25)26)7-8-12-19-15(24)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/b20-11-

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Potential Energy
Epot(MMFF94)=68.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -1.664  SlogP: 1.98014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060844  Sterimol/B1: 3.6579  Sterimol/B2: 4.30643  Sterimol/B3: 4.74354
  Sterimol/B4: 5.4721  Sterimol/L: 16.1302 
 
 Surface and Volume Properties
  Accessible surface: 593.686  Positive charged surface: 376.975  Negative charged surface: 216.712  Volume: 337.375
  Hydrophobic surface: 397.835  Hydrophilic surface: 195.851
 
 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:


MMs03668296
PUBCHEM-ZINC06303441