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PUBCHEM-ZINC04543963

 MMsINC code: MMs03131631
Type: Neutral
Formula: C23H20N2O8
SMILES:   O1C(CO)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)/t16-,18-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=111.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.419 g/mol  logS: -4.62887  SlogP: 1.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330972  Sterimol/B1: 2.50899  Sterimol/B2: 4.0201  Sterimol/B3: 6.30957
  Sterimol/B4: 10.1436  Sterimol/L: 14.6858 
 
 Surface and Volume Properties
  Accessible surface: 661.417  Positive charged surface: 370.384  Negative charged surface: 291.033  Volume: 396
  Hydrophobic surface: 460.247  Hydrophilic surface: 201.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.