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PUBCHEM-ZINC05714490

 MMsINC code: MMs03356296
Type: Neutral
Formula: C18H22N3O6+
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)[N+](=N)C(OC(C)(C)C)=O
InChI:   InChI=1/C18H22N3O6/c1-18(2,3)27-17(25)21(19)15(23)13-9-10-14(22)20(13)16(24)26-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3/q+1/b21-19-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -3.96978  SlogP: 3.08577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815485  Sterimol/B1: 2.50413  Sterimol/B2: 2.76802  Sterimol/B3: 5.19389
  Sterimol/B4: 7.90842  Sterimol/L: 17.773 
 
 Surface and Volume Properties
  Accessible surface: 643.208  Positive charged surface: 399.95  Negative charged surface: 243.258  Volume: 343.125
  Hydrophobic surface: 442.058  Hydrophilic surface: 201.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.