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NCID-ZINC01653642

 MMsINC code: MMs02292626
Type: Neutral
Formula: C18H22N2O5
SMILES:   O=C1NC(=O)N(COCCCOC(=O)C)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C18H22N2O5/c1-13-16(11-15-7-4-3-5-8-15)20(18(23)19-17(13)22)12-24-9-6-10-25-14(2)21/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,22,23)

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Potential Energy
Epot(MMFF94)=51.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -2.91762  SlogP: 1.98217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143955  Sterimol/B1: 2.13618  Sterimol/B2: 3.98726  Sterimol/B3: 6.92439
  Sterimol/B4: 7.20248  Sterimol/L: 16.9036 
 
 Surface and Volume Properties
  Accessible surface: 612.254  Positive charged surface: 379.52  Negative charged surface: 232.734  Volume: 326.75
  Hydrophobic surface: 433.32  Hydrophilic surface: 178.934
 
 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.