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NCID-ZINC05496135

 MMsINC code: MMs02467561
Type: Neutral
Formula: C24H26N4O8
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NC(C(OC)=O)C)C)C(C(=O)NC(C(OC)=O)C)=
C(N)C(=O)C=2C
InChI:   InChI=1/C24H26N4O8/c1-9-7-8-13(21(30)26-11(3)23(32)34-5)16-19(9)36-20-10(2)18(29)15(25)14(17(20)28-16)22(31)27-12(4)24(33)35-6/h7-8,11-12H,25H2,1-6H3,(H,26,30)(H,27,31)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=145.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.492 g/mol  logS: -5.65071  SlogP: 0.49842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0971948  Sterimol/B1: 2.48331  Sterimol/B2: 3.4654  Sterimol/B3: 5.01672
  Sterimol/B4: 12.515  Sterimol/L: 18.0816 
 
 Surface and Volume Properties
  Accessible surface: 794.99  Positive charged surface: 551.157  Negative charged surface: 243.833  Volume: 446.375
  Hydrophobic surface: 550.274  Hydrophilic surface: 244.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.