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IBS-ZINC04023562

 MMsINC code: MMs01874392
Type: Neutral
Formula: C19H31NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCC(C)C
InChI:   InChI=1/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21)/t15-,16-,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.455 g/mol  logS: -2.89133  SlogP: 0.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594047  Sterimol/B1: 2.55599  Sterimol/B2: 4.24866  Sterimol/B3: 7.30858
  Sterimol/B4: 7.97032  Sterimol/L: 16.7572 
 
 Surface and Volume Properties
  Accessible surface: 733.923  Positive charged surface: 488.373  Negative charged surface: 245.55  Volume: 393.625
  Hydrophobic surface: 556.602  Hydrophilic surface: 177.321
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.