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CHEMSTAR-ZINC04178939

 MMsINC code: MMs01110270
Type: Neutral
Formula: C17H25NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)CC)C1OC(=O)C
InChI:   InChI=1/C17H25NO10/c1-6-13(23)18-14-16(26-10(4)21)15(25-9(3)20)12(7-24-8(2)19)28-17(14)27-11(5)22/h12,14-17H,6-7H2,1-5H3,(H,18,23)/t12-,14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.384 g/mol  logS: -1.80657  SlogP: -0.4043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298639  Sterimol/B1: 4.80185  Sterimol/B2: 5.56081  Sterimol/B3: 6.20809
  Sterimol/B4: 7.02262  Sterimol/L: 16.4267 
 
 Surface and Volume Properties
  Accessible surface: 685.962  Positive charged surface: 436.356  Negative charged surface: 249.606  Volume: 359.375
  Hydrophobic surface: 494.751  Hydrophilic surface: 191.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.