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NCID-ZINC05125183

 MMsINC code: MMs02444292
Type: Neutral
Formula: C21H25N3O8
SMILES:   O1C(Cn2nnc(c2)-c2ccccc2)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC
InChI:   InChI=1/C21H25N3O8/c1-12(25)29-18-17(11-24-10-16(22-23-24)15-8-6-5-7-9-15)32-21(28-4)20(31-14(3)27)19(18)30-13(2)26/h5-10,17-21H,11H2,1-4H3/t17-,18+,19+,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.444 g/mol  logS: -3.19181  SlogP: 1.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161518  Sterimol/B1: 2.54475  Sterimol/B2: 3.78071  Sterimol/B3: 6.05379
  Sterimol/B4: 9.16385  Sterimol/L: 19.1905 
 
 Surface and Volume Properties
  Accessible surface: 727.311  Positive charged surface: 440.412  Negative charged surface: 286.899  Volume: 406.5
  Hydrophobic surface: 584.583  Hydrophilic surface: 142.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.