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PUBCHEM-ZINC05849183

 MMsINC code: MMs03415721
Type: Neutral
Formula: C16H18N2O4
SMILES:   o1cccc1C(=O)NNC(=O)COc1ccc(cc1)C(C)C
InChI:   InChI=1/C16H18N2O4/c1-11(2)12-5-7-13(8-6-12)22-10-15(19)17-18-16(20)14-4-3-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=81.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -4.91615  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171917  Sterimol/B1: 2.37422  Sterimol/B2: 3.02883  Sterimol/B3: 4.87501
  Sterimol/B4: 5.17818  Sterimol/L: 20.24 
 
 Surface and Volume Properties
  Accessible surface: 588.681  Positive charged surface: 338.786  Negative charged surface: 249.896  Volume: 293.5
  Hydrophobic surface: 415.46  Hydrophilic surface: 173.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.