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NCID-ZINC05125184

 MMsINC code: MMs02444293
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)=86.2825 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: 0.107839  Sterimol/B1: 2.0406  Sterimol/B2: 3.96455  Sterimol/B3: 4.72589
  Sterimol/B4: 10.5604  Sterimol/L: 19.3329 
 
 Surface and Volume Properties
  Accessible surface: 748.125  Positive charged surface: 454.355  Negative charged surface: 293.77  Volume: 405
  Hydrophobic surface: 603.619  Hydrophilic surface: 144.506
 
 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.