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PUBCHEM-ZINC01543943

 MMsINC code: MMs02814111
Type: Neutral
Formula: C19H20N2O6
SMILES:   O=C1c2c(n(C)c(\C=C\COC(=O)C)c2COC(=O)C)C(=O)C=C1N1CC1
InChI:   InChI=1/C19H20N2O6/c1-11(22)26-8-4-5-14-13(10-27-12(2)23)17-18(20(14)3)16(24)9-15(19(17)25)21-6-7-21/h4-5,9H,6-8,10H2,1-3H3/b5-4+

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Potential Energy
Epot(MMFF94)=102.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -2.68871  SlogP: 1.8686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082792  Sterimol/B1: 2.32994  Sterimol/B2: 4.61688  Sterimol/B3: 5.5897
  Sterimol/B4: 8.01199  Sterimol/L: 18.6102 
 
 Surface and Volume Properties
  Accessible surface: 679.47  Positive charged surface: 429.888  Negative charged surface: 249.581  Volume: 350.25
  Hydrophobic surface: 494.673  Hydrophilic surface: 184.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.