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ENAMINE-ZINC05213314

 MMsINC code: MMs01599189
Type: Neutral
Formula: C22H24N2O6
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)COC(=O)c2cc(OCC)c(OC)cc2)cc1C
InChI:   InChI=1/C22H24N2O6/c1-6-28-20-11-16(7-8-19(20)27-5)22(26)29-12-18(25)17-9-13(2)24(15(17)4)21-10-14(3)30-23-21/h7-11H,6,12H2,1-5H3

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Potential Energy
Epot(MMFF94)=134.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.3527  SlogP: 3.83756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00915563  Sterimol/B1: 2.56921  Sterimol/B2: 2.81994  Sterimol/B3: 3.11722
  Sterimol/B4: 8.22397  Sterimol/L: 22.3384 
 
 Surface and Volume Properties
  Accessible surface: 739.395  Positive charged surface: 467.133  Negative charged surface: 272.262  Volume: 388.375
  Hydrophobic surface: 600.823  Hydrophilic surface: 138.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.