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NCID-ZINC01721474

 MMsINC code: MMs02346223
Type: Neutral
Formula: C20H22N2O8
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(OC(=O)C)C(NC(=O)C)C3)c(c2C1=O)COC(=O
)C
InChI:   InChI=1/C20H22N2O8/c1-8-17(26)16-14(18(27)19(8)28-5)12(7-29-10(3)24)15-20(30-11(4)25)13(6-22(15)16)21-9(2)23/h13,20H,6-7H2,1-5H3,(H,21,23)/t13-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=82.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.402 g/mol  logS: -2.50274  SlogP: 1.6014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158566  Sterimol/B1: 2.16165  Sterimol/B2: 4.23435  Sterimol/B3: 5.41379
  Sterimol/B4: 10.9173  Sterimol/L: 16.6785 
 
 Surface and Volume Properties
  Accessible surface: 685.539  Positive charged surface: 446.009  Negative charged surface: 239.53  Volume: 373.125
  Hydrophobic surface: 497.837  Hydrophilic surface: 187.702
 
 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.