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PUBCHEM-ZINC05846977

 MMsINC code: MMs03414259
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3CC(OC)C(OC)=Cc3c4)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H22N2O6/c1-4-22(27)14-7-16-19-12(9-24(16)20(25)13(14)10-30-21(22)26)5-11-6-17(28-2)18(29-3)8-15(11)23-19/h5-7,18,27H,4,8-10H2,1-3H3/t18-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=119.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.61608  SlogP: 1.59757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053182  Sterimol/B1: 2.41973  Sterimol/B2: 2.49946  Sterimol/B3: 5.74511
  Sterimol/B4: 7.73576  Sterimol/L: 18.0166 
 
 Surface and Volume Properties
  Accessible surface: 653.968  Positive charged surface: 471.112  Negative charged surface: 182.856  Volume: 368.375
  Hydrophobic surface: 473.057  Hydrophilic surface: 180.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.