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PUBCHEM-ZINC06856855

 MMsINC code: MMs03877096
Type: Neutral
Formula: C17H21NO5
SMILES:   O(C(C)(C)C)C(=O)COC(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C17H21NO5/c1-12(19)18-14(10-13-8-6-5-7-9-13)16(21)22-11-15(20)23-17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)/b14-10+

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Potential Energy
Epot(MMFF94)=103.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -3.90771  SlogP: 2.0485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105243  Sterimol/B1: 2.36601  Sterimol/B2: 3.54738  Sterimol/B3: 3.94738
  Sterimol/B4: 10.6326  Sterimol/L: 14.508 
 
 Surface and Volume Properties
  Accessible surface: 592.747  Positive charged surface: 370.183  Negative charged surface: 222.564  Volume: 307.5
  Hydrophobic surface: 448.222  Hydrophilic surface: 144.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.