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ASINEX-ZINC04303645

 MMsINC code: MMs00323574
Type: Neutral
Formula: C20H31NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC1CCCCC1
InChI:   InChI=1/C20H31NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,21,22)/t16-,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.466 g/mol  logS: -2.80305  SlogP: 0.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209701  Sterimol/B1: 2.05205  Sterimol/B2: 2.50227  Sterimol/B3: 7.5407
  Sterimol/B4: 10.0457  Sterimol/L: 15.8816 
 
 Surface and Volume Properties
  Accessible surface: 700.534  Positive charged surface: 471.327  Negative charged surface: 229.207  Volume: 400.875
  Hydrophobic surface: 570.329  Hydrophilic surface: 130.205
 
 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.