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MDPI-ZINC03851449

 MMsINC code: MMs02183314
Type: Neutral
Formula: C14H21NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(N)C1OC(=O)C
InChI:   InChI=1/C14H21NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5,15H2,1-4H3/t10-,11-,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.32 g/mol  logS: -1.11623  SlogP: -0.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253111  Sterimol/B1: 3.58946  Sterimol/B2: 3.73614  Sterimol/B3: 4.92037
  Sterimol/B4: 8.85872  Sterimol/L: 13.7805 
 
 Surface and Volume Properties
  Accessible surface: 580.656  Positive charged surface: 363.074  Negative charged surface: 217.583  Volume: 302.625
  Hydrophobic surface: 398.396  Hydrophilic surface: 182.26
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.