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CHEMBLOCK-ZINC04697969

 MMsINC code: MMs00570482
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(C=C1C)COCCOCc1ccccc1C
InChI:   InChI=1/C16H20N2O4/c1-12-5-3-4-6-14(12)10-21-7-8-22-11-18-9-13(2)15(19)17-16(18)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=28.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.55661  SlogP: 2.20772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881488  Sterimol/B1: 3.66162  Sterimol/B2: 3.7431  Sterimol/B3: 4.79616
  Sterimol/B4: 6.02729  Sterimol/L: 15.4154 
 
 Surface and Volume Properties
  Accessible surface: 570.156  Positive charged surface: 369.911  Negative charged surface: 200.245  Volume: 295.125
  Hydrophobic surface: 435.27  Hydrophilic surface: 134.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.