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PUBCHEM-ZINC06425269

 MMsINC code: MMs03724800
Type: Neutral
Formula: C17H22N2O4
SMILES:   O=C1NC(=O)N(C(OCCO)C)C(Cc2ccccc2)=C1CC
InChI:   InChI=1/C17H22N2O4/c1-3-14-15(11-13-7-5-4-6-8-13)19(12(2)23-10-9-20)17(22)18-16(14)21/h4-8,12,20H,3,9-11H2,1-2H3,(H,18,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.11544  SlogP: 1.79987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231582  Sterimol/B1: 2.16482  Sterimol/B2: 2.61523  Sterimol/B3: 5.54875
  Sterimol/B4: 9.20424  Sterimol/L: 14.1803 
 
 Surface and Volume Properties
  Accessible surface: 534.786  Positive charged surface: 353.276  Negative charged surface: 181.511  Volume: 304.625
  Hydrophobic surface: 353.862  Hydrophilic surface: 180.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.